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

C18H19N3O5S — CID 92671015

IUPAC(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C[C@@H]1C
InChIInChI=1S/C18H19N3O5S/c1-3-27(25,26)20-12(2)9-14-10-13(7-8-17(14)20)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-8,10-12H,3,9H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyBESYNPNJTULADC-LBPRGKRZSA-N
MW389.43 g/mol
LogP2.95
Rot. Bonds5

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

(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 92671015) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
PubChem CID92671015
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C[C@@H]1C
InChIInChI=1S/C18H19N3O5S/c1-3-27(25,26)20-12(2)9-14-10-13(7-8-17(14)20)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-8,10-12H,3,9H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyBESYNPNJTULADC-LBPRGKRZSA-N
XLogP2.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetamidophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671018
(2S)-N-(3,5-dichlorophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670982
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095
(2R)-N-(3-acetylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452658
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
(2S)-N-(3-acetamidophenyl)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671274
(2R)-N-benzhydryl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671081
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
(2S)-1-ethylsulfonyl-2-methyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 92671060
(2S)-N-(3-acetylphenyl)-1-(4-chlorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670819
(2R)-N-(3-bromophenyl)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671170

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide (CID 92671015) is (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide is CCS(=O)(=O)N1c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C[C@@H]1C.
What is the InChIKey of (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is BESYNPNJTULADC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-27(25,26)20-12(2)9-14-10-13(7-8-17(14)20)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-8,10-12H,3,9H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 92671015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).