1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide

C18H20N4O5S — CID 9278923

IUPAC1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21-11-8-13-12-14(6-7-16(13)21)18(23)20-10-9-19-15-4-2-3-5-17(15)22(24)25/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyRCPSPTJYDYCVSH-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.76
Rot. Bonds7

About 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 9278923) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
PubChem CID9278923
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21-11-8-13-12-14(6-7-16(13)21)18(23)20-10-9-19-15-4-2-3-5-17(15)22(24)25/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyRCPSPTJYDYCVSH-UHFFFAOYSA-N
XLogP1.76
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200214
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide (CID 9278923) is 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is RCPSPTJYDYCVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-28(26,27)21-11-8-13-12-14(6-7-16(13)21)18(23)20-10-9-19-15-4-2-3-5-17(15)22(24)25/h2-7,12,19H,8-11H2,1H3,(H,20,23).
What are the key properties of 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 9278923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).