1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine

C272H437N23O3S2 — CID 159786940

IUPAC1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
SMILESC1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C11H13N.4C10H12N2.C9H6O2.3C9H8.5C8H7N.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;3*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;3*1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3
InChIKeyNIBKECUQVNKEAR-UHFFFAOYSA-N
MW4141.78 g/mol
LogP87.75
Rot. Bonds5

About 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine

1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine (PubChem CID 159786940) has the molecular formula C272H437N23O3S2 and a molecular weight of 4141.78 g/mol. Its IUPAC name is 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
PubChem CID159786940
Molecular FormulaC272H437N23O3S2
Molecular Weight4141.78 g/mol
Exact Mass4138.42
IUPAC Name1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
SMILESC1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C11H13N.4C10H12N2.C9H6O2.3C9H8.5C8H7N.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;3*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;3*1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3
InChIKeyNIBKECUQVNKEAR-UHFFFAOYSA-N
XLogP87.75
TPSA301.30 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds5
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004141.78
LogP ≤ 587.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(3-methyl-5H-cyclopenta[b]pyridin-6-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridazin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyrrolo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 161057089
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157117987
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;decakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine)
CID 157130056
3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline
CID 157236367
1,2-benzothiazole;1,2-benzoxazole;bis(5H-cyclopenta[b]pyridine);7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;tris(3H-indole);1H-isoindole;3-methylidene-2-propan-2-ylisoindol-1-one;hexadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;bis(1-propan-2-ylindole);1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;quinoline
CID 157244518
3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;bis(cyclopenta-1,3-diene);tetrakis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;naphthalene;pyrazine;bis(pyridine);pyrimidine;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline
CID 157254504
3a,4,5,6,7,7a-hexahydro-1-benzothiophene;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;imidazo[1,2-a]pyrazine;tris(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;naphthalene;pyrazine;pyridazine;bis(pyridine);2H-pyrrole;quinazoline;quinoline;3H-quinolin-4-one;quinoxaline
CID 157319589
benzene;bis(1H-benzimidazole);1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;ethane;1H-imidazole;bis(1H-indazole);bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;naphthalene;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine);thiophene
CID 157850467
1-benzofuran;1-benzothiophene;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;ethane;1H-indene;3H-indole;1H-isoindole;nonakis(2-methylpropane);1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;bis(3H-pyrrolo[3,2-b]pyridine)
CID 157866403
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157875085
1,2-benzothiazole;1,3-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline
CID 158114719
1-benzofuran;1-benzothiophene;hexakis(2,2-dimethylpropane);ethane;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;indolizine;1-methylindole;tris(2-methylpropane);1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;2-methyl-3-propan-2-ylindazole;2-methyl-1-propan-2-ylisoindole;2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrimidine
CID 158160693

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine (CID 159786940) is 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine is C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The InChIKey is NIBKECUQVNKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.4C10H12N2.C9H6O2.3C9H8.5C8H7N.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;3*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;3*1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3.
What are the key properties of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine has a molecular weight of 4141.78 g/mol, XLogP of 87.75, 5 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;tris(1H-indene);indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159786940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).