N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C17H17N3O5S — CID 51200214

IUPACN-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-11-3-5-14(10-16(11)20(22)23)18-17(21)13-4-6-15-12(9-13)7-8-19(15)26(2,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyVMMSHHZFNGORBE-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.48
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 51200214) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID51200214
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-11-3-5-14(10-16(11)20(22)23)18-17(21)13-4-6-15-12(9-13)7-8-19(15)26(2,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyVMMSHHZFNGORBE-UHFFFAOYSA-N
XLogP2.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.48
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

4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575248
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CID 1085722
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
1-methylsulfonyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-5-carboxamide
CID 24761444
N-(3-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 2987467
1-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 27160936
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55383141
N-(2,3-dihydro-1-benzofuran-5-yl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38559127
1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
CID 9278923

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 51200214) is N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is VMMSHHZFNGORBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-11-3-5-14(10-16(11)20(22)23)18-17(21)13-4-6-15-12(9-13)7-8-19(15)26(2,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 51200214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).