N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide

C20H21N3O6S — CID 71717777

IUPACN-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6S/c1-30(28,29)18-9-8-15(13-17(18)23(26)27)20(25)21-11-4-7-19(24)22-12-10-14-5-2-3-6-16(14)22/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,21,25)
InChIKeyZIJDCZUEDKMDSU-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.10
Rot. Bonds7

About N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide

N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71717777) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71717777
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6S/c1-30(28,29)18-9-8-15(13-17(18)23(26)27)20(25)21-11-4-7-19(24)22-12-10-14-5-2-3-6-16(14)22/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,21,25)
InChIKeyZIJDCZUEDKMDSU-UHFFFAOYSA-N
XLogP2.10
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
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 N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide 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

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
E-5-Nitro-3-[[4-(Methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52948796
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
4-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2533210
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
N-butyl-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 5308932
N-allyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 2767718
4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 3716029
4-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-nitrobenzamide
CID 2278775

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide (CID 71717777) is N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is ZIJDCZUEDKMDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-30(28,29)18-9-8-15(13-17(18)23(26)27)20(25)21-11-4-7-19(24)22-12-10-14-5-2-3-6-16(14)22/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,21,25).
What are the key properties of N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 431.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71717777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).