4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole

C79H71N5O11S4 — CID 158102587

IUPAC4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole
SMILESCC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC(C)=CC(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC1(C)CC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3S.C19H19NO3S.C19H17NO3S.C14H11NO2S.C8H7N/c1-19(2)12-16(21)18-17(19)14-10-6-7-11-15(14)20(18)24(22,23)13-8-4-3-5-9-13;2*1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8/h3-11H,12H2,1-2H3;3-13,19,21H,1-2H3;3-13H,1-2H3;1-11H;1-6,9H
InChIKeyFPLFDKOFDWVWQM-UHFFFAOYSA-N
MW1394.73 g/mol
LogP16.69
Rot. Bonds12

About 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole

4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole (PubChem CID 158102587) has the molecular formula C79H71N5O11S4 and a molecular weight of 1394.73 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole
PubChem CID158102587
Molecular FormulaC79H71N5O11S4
Molecular Weight1394.73 g/mol
Exact Mass1393.40
IUPAC Name4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole
SMILESCC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC(C)=CC(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC1(C)CC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3S.C19H19NO3S.C19H17NO3S.C14H11NO2S.C8H7N/c1-19(2)12-16(21)18-17(19)14-10-6-7-11-15(14)20(18)24(22,23)13-8-4-3-5-9-13;2*1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8/h3-11H,12H2,1-2H3;3-13,19,21H,1-2H3;3-13H,1-2H3;1-11H;1-6,9H
InChIKeyFPLFDKOFDWVWQM-UHFFFAOYSA-N
XLogP16.69
TPSA226.44 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.73
LogP ≤ 516.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole with MolForge

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Related Compounds

lithium;sodium;[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-(1-methyl-4-propylpiperidin-4-yl)methanol;[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-(1-methyl-4-propylpiperidin-4-yl)methanone;5-fluoro-1H-indole;(5-fluoro-1H-indol-2-yl)-(1-methyl-4-propylpiperidin-4-yl)methanone;(5-fluoro-1H-indol-2-yl)-(4-propylpiperidin-4-yl)methanone;5-fluoro-1-phenylindole;2-methylpropane;1-methyl-4-propylpiperidine-4-carbaldehyde;sulfur dioxide;hydroxide;hydrochloride
CID 157335068
lithium;sodium;[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-(1-methyl-4-propylpiperidin-4-yl)methanol;[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-(1-methyl-4-propylpiperidin-4-yl)methanone;5-fluoro-1H-indole;(5-fluoro-1H-indol-2-yl)-(1-methyl-4-propylpiperidin-4-yl)methanone;(5-fluoro-1H-indol-2-yl)-(4-propylpiperidin-4-yl)methanone;5-fluoro-1-phenylsulfanylperoxyindole;2-methylpropane;1-methyl-4-propylpiperidine-4-carbaldehyde;hydroxide;hydrochloride
CID 157779953
3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole
CID 158313733
2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone
CID 158451990
[1-(benzenesulfonyl)indol-2-yl]-pyridin-4-ylmethanol;1-[1-(ethoxymethyl)indol-2-yl]-1-pyridin-4-ylbut-2-yn-1-ol;1H-inden-2-yl-(1H-indol-2-yl)-pyridin-4-ylmethanol;1-(1-phenylindol-2-yl)-1-pyridin-4-ylbut-2-yn-1-ol;1-(1-phenylindol-2-yl)-1-pyridin-4-ylbut-3-yn-1-ol;(1-phenylindol-2-yl)-pyridin-4-ylmethanone;tris(sulfur dioxide)
CID 158992724
[1-(benzenesulfonyl)indol-2-yl]-pyridin-4-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-pyridin-4-ylmethanone;1-[1-(ethoxymethyl)indol-2-yl]-1-phenylbut-2-yn-1-ol;1H-inden-2-yl-(1H-indol-2-yl)-pyridin-4-ylmethanol;1-(1-phenylindol-2-yl)-1-pyridin-4-ylbut-3-yn-1-ol;1-phenyl-1-(1-phenylindol-2-yl)but-2-yn-1-ol;bis(sulfur dioxide)
CID 159090966
dilithium;3-(1H-indol-3-yl)-1H-indole-2-carboxylic acid;3-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid;1-(4-methylphenyl)sulfonyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]indole-2-carboxylic acid;tributyl-[1-(4-methylphenyl)sulfonylindol-3-yl]stannane;dihydroxide
CID 159210874
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1,1-dimethyl-2,4-dihydrocyclopenta[b]indol-3-one;1H-indole
CID 159260613
lithium;sodium;bis([1-(benzenesulfonyl)-5-fluoroindol-2-yl]-(1-methyl-4-propylpiperidin-4-yl)methanol);5-fluoro-1H-indole;(5-fluoro-1H-indol-2-yl)-(1-methyl-4-propylpiperidin-4-yl)methanone;(5-fluoro-1H-indol-2-yl)-(4-propylpiperidin-4-yl)methanone;5-fluoro-1-phenylsulfanylperoxyindole;2-methylpropane;1-methyl-4-propylpiperidine-4-carbaldehyde;hydroxide;hydrochloride
CID 159849248
lithium;bis(1H-indol-3-yl)methanone;bis[1-(4-methylphenyl)sulfonylindol-3-yl]methanol;bis[1-(4-methylphenyl)sulfonylindol-3-yl]methanone;dichloromethane;3-iodo-1-(4-methylphenyl)sulfonylindole;methane;hydroxide
CID 160176582
[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(1-methylindol-2-yl)methanol;1-(benzenesulfonyl)-2-[3-[1-(1-phenylindol-2-yl)ethenyl]phenyl]indole;1H-inden-2-yl-[3-(1H-indol-2-yl)phenyl]methanone;2-[3-[1-(1H-indol-2-yl)ethyl]phenyl]-1H-indole;2-[3-(1H-indol-2-ylmethyl)phenyl]-1H-indole;sulfur dioxide
CID 161301293

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole?
The IUPAC name of 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole (CID 158102587) is 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole.
What is the SMILES notation for 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole?
The canonical SMILES for 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole is CC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC(C)=CC(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.CC1(C)CC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole?
The InChIKey is FPLFDKOFDWVWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S.C19H19NO3S.C19H17NO3S.C14H11NO2S.C8H7N/c1-19(2)12-16(21)18-17(19)14-10-6-7-11-15(14)20(18)24(22,23)13-8-4-3-5-9-13;2*1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8/h3-11H,12H2,1-2H3;3-13,19,21H,1-2H3;3-13H,1-2H3;1-11H;1-6,9H.
What are the key properties of 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole?
4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole has a molecular weight of 1394.73 g/mol, XLogP of 16.69, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,1-dimethyl-2H-cyclopenta[b]indol-3-one;1-(benzenesulfonyl)indole;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-ol;1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one;1H-indole is sourced from PubChem (CID 158102587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).