1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane

C116H231N3O2S2 — CID 157179621

IUPAC1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
SMILESC1CCCC1.C1CCNC1.C1CCOCC1.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(C)(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccsc1
InChIInChI=1S/C9H11N.C8H7N.C8H6O.C8H6S.C7H16.C6H12.C5H10O.C5H10.C4H9N.C4H4S.8C4H10.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-6(2)7(3,4)5;1-5(2)6-3-4-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;8*1-4(2)3;10*1-2/h1-2,4,6,10H,3,5,7H2;1-6,9H;2*1-6H;6H,1-5H3;5-6H,3-4H2,1-2H3;1-5H2;1-5H2;5H,1-4H2;1-4H;8*4H,1-3H3;10*1-2H3
InChIKeyAOKMNOSUQDUBKQ-UHFFFAOYSA-N
MW1764.28 g/mol
LogP43.10
Rot. Bonds1

About 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane

1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane (PubChem CID 157179621) has the molecular formula C116H231N3O2S2 and a molecular weight of 1764.28 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
PubChem CID157179621
Molecular FormulaC116H231N3O2S2
Molecular Weight1764.28 g/mol
Exact Mass1762.75
IUPAC Name1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
SMILESC1CCCC1.C1CCNC1.C1CCOCC1.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(C)(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccsc1
InChIInChI=1S/C9H11N.C8H7N.C8H6O.C8H6S.C7H16.C6H12.C5H10O.C5H10.C4H9N.C4H4S.8C4H10.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-6(2)7(3,4)5;1-5(2)6-3-4-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;8*1-4(2)3;10*1-2/h1-2,4,6,10H,3,5,7H2;1-6,9H;2*1-6H;6H,1-5H3;5-6H,3-4H2,1-2H3;1-5H2;1-5H2;5H,1-4H2;1-4H;8*4H,1-3H3;10*1-2H3
InChIKeyAOKMNOSUQDUBKQ-UHFFFAOYSA-N
XLogP43.10
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001764.28
LogP ≤ 543.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane with MolForge

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Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
Bis(1-benzofuran-3-yl)-(1,1-difluoroethyl)phosphane;bis(1-benzothiophen-3-yl)-(1,1-difluoroethyl)phosphane;1,1-difluoroethyl-bis(furan-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylindol-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylpyrrol-3-yl)phosphane;1,1-difluoroethyl-di(thiophen-3-yl)phosphane
CID 167631421
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123204204
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran
CID 123292338
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane?
The IUPAC name of 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane (CID 157179621) is 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane?
The canonical SMILES for 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane is C1CCCC1.C1CCNC1.C1CCOCC1.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(C)(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccsc1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane?
The InChIKey is AOKMNOSUQDUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H7N.C8H6O.C8H6S.C7H16.C6H12.C5H10O.C5H10.C4H9N.C4H4S.8C4H10.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-6(2)7(3,4)5;1-5(2)6-3-4-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;8*1-4(2)3;10*1-2/h1-2,4,6,10H,3,5,7H2;1-6,9H;2*1-6H;6H,1-5H3;5-6H,3-4H2,1-2H3;1-5H2;1-5H2;5H,1-4H2;1-4H;8*4H,1-3H3;10*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane?
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane has a molecular weight of 1764.28 g/mol, XLogP of 43.10, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane is sourced from PubChem (CID 157179621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).