N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide

C28H29N3O2S — CID 102531314

IUPACN-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide
SMILESCn1cc([C@@]2(NS(=O)C(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H29N3O2S/c1-27(2,3)34(33)29-28(23-19-30(4)24-16-10-8-14-21(23)24)22-15-9-11-17-25(22)31(26(28)32)18-20-12-6-5-7-13-20/h5-17,19,29H,18H2,1-4H3/t28-,34?/m1/s1
InChIKeyLKOGZZKSHFFHEA-JSAORFSISA-N
MW471.63 g/mol
LogP5.02
Rot. Bonds5

About N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 102531314) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID102531314
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide
SMILESCn1cc([C@@]2(NS(=O)C(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H29N3O2S/c1-27(2,3)34(33)29-28(23-19-30(4)24-16-10-8-14-21(23)24)22-15-9-11-17-25(22)31(26(28)32)18-20-12-6-5-7-13-20/h5-17,19,29H,18H2,1-4H3/t28-,34?/m1/s1
InChIKeyLKOGZZKSHFFHEA-JSAORFSISA-N
XLogP5.02
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
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ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
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CID 166448944
1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
CID 102100128
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
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1-benzyl-3,3-dimethylindole-2-thione
CID 848846
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
CID 102218446
CID 102218446
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide (CID 102531314) is N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide is Cn1cc([C@@]2(NS(=O)C(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21.
What is the InChIKey of N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LKOGZZKSHFFHEA-JSAORFSISA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-27(2,3)34(33)29-28(23-19-30(4)24-16-10-8-14-21(23)24)22-15-9-11-17-25(22)31(26(28)32)18-20-12-6-5-7-13-20/h5-17,19,29H,18H2,1-4H3/t28-,34?/m1/s1.
What are the key properties of N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 471.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102531314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).