(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide

C26H28N2O3S — CID 92671023

IUPAC(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C[C@@H]1C
InChIInChI=1S/C26H28N2O3S/c1-3-32(30,31)28-20(2)16-24-17-23(14-15-25(24)28)26(29)27(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyXLRFWWIKOUKZDO-FQEVSTJZSA-N
MW448.59 g/mol
LogP4.63
Rot. Bonds7

About (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide

(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide (PubChem CID 92671023) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
PubChem CID92671023
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C[C@@H]1C
InChIInChI=1S/C26H28N2O3S/c1-3-32(30,31)28-20(2)16-24-17-23(14-15-25(24)28)26(29)27(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyXLRFWWIKOUKZDO-FQEVSTJZSA-N
XLogP4.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671043
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 92671037
(2R)-N,2-dimethyl-N-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51906979
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
(2S)-1-ethylsulfonyl-2-methyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 92671060
(2S)-N-(3,5-dichlorophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670982
(2R)-N-(3-bromophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670961
1-acetyl-N,N-dibenzyl-2,3-dihydroindole-5-carboxamide
CID 51271981
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
CID 125146961
N,2-dimethyl-1-methylsulfonyl-N-(2-phenoxyethyl)-2,3-dihydroindole-5-carboxamide
CID 51219316

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide (CID 92671023) is (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide is CCS(=O)(=O)N1c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C[C@@H]1C.
What is the InChIKey of (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is XLRFWWIKOUKZDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-32(30,31)28-20(2)16-24-17-23(14-15-25(24)28)26(29)27(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide?
(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 92671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).