N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C20H22N4O3S — CID 51222022

IUPACN-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCCn3cnc4ccccc43)ccc21
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)24-12-9-15-13-16(7-8-18(15)24)20(25)21-10-4-11-23-14-22-17-5-2-3-6-19(17)23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,21,25)
InChIKeyAONIYKJFOLBRMB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.18
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 51222022) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID51222022
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCCn3cnc4ccccc43)ccc21
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)24-12-9-15-13-16(7-8-18(15)24)20(25)21-10-4-11-23-14-22-17-5-2-3-6-19(17)23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,21,25)
InChIKeyAONIYKJFOLBRMB-UHFFFAOYSA-N
XLogP2.18
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
1-methylsulfonyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydroindole-5-carboxamide
CID 55742076
1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 41365829
N-[3-(2-methoxyethoxy)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55407812
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
N-[3-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 51222022) is N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCCCn3cnc4ccccc43)ccc21.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is AONIYKJFOLBRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-28(26,27)24-12-9-15-13-16(7-8-18(15)24)20(25)21-10-4-11-23-14-22-17-5-2-3-6-19(17)23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,21,25).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 51222022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).