(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

C21H21ClN2O3S — CID 9088810

IUPAC(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21ClN2O3S/c22-19-7-3-1-5-15(19)17(18-11-23-20-8-4-2-6-16(18)20)12-24-21(25)14-9-10-28(26,27)13-14/h1-8,11,14,17,23H,9-10,12-13H2,(H,24,25)/t14-,17-/m1/s1
InChIKeyCEPUTISSTWUESR-RHSMWYFYSA-N
MW416.93 g/mol
LogP3.50
Rot. Bonds5

About (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 9088810) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID9088810
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21ClN2O3S/c22-19-7-3-1-5-15(19)17(18-11-23-20-8-4-2-6-16(18)20)12-24-21(25)14-9-10-28(26,27)13-14/h1-8,11,14,17,23H,9-10,12-13H2,(H,24,25)/t14-,17-/m1/s1
InChIKeyCEPUTISSTWUESR-RHSMWYFYSA-N
XLogP3.50
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 9088811
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1,1-dioxothiolane-3-carboxamide
CID 51924941
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 39972306
(3R)-N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 96998716
(3S)-1-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 9425344
trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
CID 98681469
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 9425337
3-acetyl-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 47080821
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]naphthalene-1-carboxamide
CID 154810722
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
(2S)-2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-hydroxybutanamide
CID 166324533

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 9088810) is (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is CEPUTISSTWUESR-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c22-19-7-3-1-5-15(19)17(18-11-23-20-8-4-2-6-16(18)20)12-24-21(25)14-9-10-28(26,27)13-14/h1-8,11,14,17,23H,9-10,12-13H2,(H,24,25)/t14-,17-/m1/s1.
What are the key properties of (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 9088810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).