1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline

C55H47N5O3S2 — CID 159762603

IUPAC1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H7N.C9H10O.C8H7N.C8H6S.C7H6N2.C7H5NS.C7H6O2/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-2,4,6H,3,5,7H2;1-6,9H;1-6H;1-5H,(H,8,9);1-5H;1-4H,5H2
InChIKeyNFBWCUVKKYFABQ-UHFFFAOYSA-N
MW890.15 g/mol
LogP14.59
Rot. Bonds

About 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline

1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline (PubChem CID 159762603) has the molecular formula C55H47N5O3S2 and a molecular weight of 890.15 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
PubChem CID159762603
Molecular FormulaC55H47N5O3S2
Molecular Weight890.15 g/mol
Exact Mass889.31
IUPAC Name1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H7N.C9H10O.C8H7N.C8H6S.C7H6N2.C7H5NS.C7H6O2/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-2,4,6H,3,5,7H2;1-6,9H;1-6H;1-5H,(H,8,9);1-5H;1-4H,5H2
InChIKeyNFBWCUVKKYFABQ-UHFFFAOYSA-N
XLogP14.59
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.15
LogP ≤ 514.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline with MolForge

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Related Compounds

3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine
CID 157146014
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene
CID 158367354
1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 158815841
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline
CID 159268040
1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine
CID 159329245
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 159446778
1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 159832032
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 160295397

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline?
The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline (CID 159762603) is 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline.
What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline?
The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline is c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1.
What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline?
The InChIKey is NFBWCUVKKYFABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H10O.C8H7N.C8H6S.C7H6N2.C7H5NS.C7H6O2/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-2,4,6H,3,5,7H2;1-6,9H;1-6H;1-5H,(H,8,9);1-5H;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline?
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline has a molecular weight of 890.15 g/mol, XLogP of 14.59, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline is sourced from PubChem (CID 159762603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).