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N-[4-[5-(cyclopentyloxycarbonylamino)-1-methyl-indol-3-yl-methyl]-3-methoxybenzoyl]-2-(3-hydroxy-3-methyl-but-1-yn-1-yl)-benzenesulfonamide

HCID 19793571
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C#CC(C)(C)O)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey
HDVSMQDRCRUEGN-UHFFFAOYSA-N
Molecular formula
C35H37N3O7S
Average molar mass
643.7 g/mol
Monoisotopic mass
643.2352217

Names & identifiers

Preferred name
N-[4-[5-(cyclopentyloxycarbonylamino)-1-methyl-indol-3-yl-methyl]-3-methoxybenzoyl]-2-(3-hydroxy-3-methyl-but-1-yn-1-yl)-benzenesulfonamide
IUPAC
cyclopentyl N-[3-[[4-[[2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate

Names & synonyms

SCHEMBL9586049HDVSMQDRCRUEGN-UHFFFAOYSA-NN-[4-[5-(cyclopentyloxycarbonylamino)-1-methyl-indol-3-yl-methyl]-3-methoxybenzoyl]-2-(3-hydroxy-3-methyl-but-1-yn-1-yl)-benzenesulfonamide

Database identifiers

PubChem CID
19793571

Properties

Computed structural propertiesFilling in

XLogP
5.2
Topological polar surface area
144 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
11
Heavy atoms
46
Formal charge
0
Complexity
1,250

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Related reactions

2 records
New reaction record
HRID 6384 reaction equation
HRID 6384As reactantuspto-grants-1993_09
HRID 102860 reaction equation
HRID 102860As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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