1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane

C49H48N2O8S2 — CID 158077757

IUPAC1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane
SMILESC.C.O=C(CO)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1.O=C(O)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C24H21NO4S.C23H19NO4S.2CH4/c26-16-24(27)21-10-9-20-11-12-25(23(20)14-21)15-18-5-4-6-19(13-18)17-30(28,29)22-7-2-1-3-8-22;25-23(26)20-10-9-19-11-12-24(22(19)14-20)15-17-5-4-6-18(13-17)16-29(27,28)21-7-2-1-3-8-21;;/h1-14,26H,15-17H2;1-14H,15-16H2,(H,25,26);2*1H4
InChIKeyFMORFRUNFNUNPV-UHFFFAOYSA-N
MW857.06 g/mol
LogP9.47
Rot. Bonds13

About 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane

1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane (PubChem CID 158077757) has the molecular formula C49H48N2O8S2 and a molecular weight of 857.06 g/mol. Its IUPAC name is 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane.

Molecular Properties

Compound Name1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane
PubChem CID158077757
Molecular FormulaC49H48N2O8S2
Molecular Weight857.06 g/mol
Exact Mass856.29
IUPAC Name1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane
SMILESC.C.O=C(CO)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1.O=C(O)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C24H21NO4S.C23H19NO4S.2CH4/c26-16-24(27)21-10-9-20-11-12-25(23(20)14-21)15-18-5-4-6-19(13-18)17-30(28,29)22-7-2-1-3-8-22;25-23(26)20-10-9-19-11-12-24(22(19)14-20)15-17-5-4-6-18(13-17)16-29(27,28)21-7-2-1-3-8-21;;/h1-14,26H,15-17H2;1-14H,15-16H2,(H,25,26);2*1H4
InChIKeyFMORFRUNFNUNPV-UHFFFAOYSA-N
XLogP9.47
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.06
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
CID 67094243
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
N-hydroxy-1-[(3-sulfanylphenyl)methyl]indole-6-carboxamide
CID 90934184
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboxylic acid
CID 63747713
3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682162
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
CID 106716870
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
1-(2-amino-2-oxoethyl)indole-6-carboxylic acid
CID 24720961

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane?
The IUPAC name of 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane (CID 158077757) is 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane.
What is the SMILES notation for 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane?
The canonical SMILES for 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane is C.C.O=C(CO)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1.O=C(O)c1ccc2ccn(Cc3cccc(CS(=O)(=O)c4ccccc4)c3)c2c1.
What is the InChIKey of 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane?
The InChIKey is FMORFRUNFNUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S.C23H19NO4S.2CH4/c26-16-24(27)21-10-9-20-11-12-25(23(20)14-21)15-18-5-4-6-19(13-18)17-30(28,29)22-7-2-1-3-8-22;25-23(26)20-10-9-19-11-12-24(22(19)14-20)15-17-5-4-6-18(13-17)16-29(27,28)21-7-2-1-3-8-21;;/h1-14,26H,15-17H2;1-14H,15-16H2,(H,25,26);2*1H4.
What are the key properties of 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane?
1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane has a molecular weight of 857.06 g/mol, XLogP of 9.47, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indole-6-carboxylic acid;1-[1-[[3-(benzenesulfonylmethyl)phenyl]methyl]indol-6-yl]-2-hydroxyethanone;methane is sourced from PubChem (CID 158077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).