4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide

C21H21N3O3S2 — CID 22519203

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1
InChIInChI=1S/C21H21N3O3S2/c1-23-14-18(29(26,27)24-11-10-15-6-3-4-9-19(15)24)13-20(23)21(25)22-16-7-5-8-17(12-16)28-2/h3-9,12-14H,10-11H2,1-2H3,(H,22,25)
InChIKeyBTWUPEVSRIAMAK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.75
Rot. Bonds5

About 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide

4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide (PubChem CID 22519203) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide
PubChem CID22519203
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1
InChIInChI=1S/C21H21N3O3S2/c1-23-14-18(29(26,27)24-11-10-15-6-3-4-9-19(15)24)13-20(23)21(25)22-16-7-5-8-17(12-16)28-2/h3-9,12-14H,10-11H2,1-2H3,(H,22,25)
InChIKeyBTWUPEVSRIAMAK-UHFFFAOYSA-N
XLogP3.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide (CID 22519203) is 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide is CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide?
The InChIKey is BTWUPEVSRIAMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-23-14-18(29(26,27)24-11-10-15-6-3-4-9-19(15)24)13-20(23)21(25)22-16-7-5-8-17(12-16)28-2/h3-9,12-14H,10-11H2,1-2H3,(H,22,25).
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide?
4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-N-(3-methylsulfanylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 22519203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).