3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

C21H21F2N5O4S — CID 71009607

IUPAC3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H21F2N5O4S/c22-13-9-14(10-25-33(31,32)19-8-4-2-6-16(19)23)27(11-13)21(30)26-17-12-28(20(24)29)18-7-3-1-5-15(17)18/h1-8,12-14,25H,9-11H2,(H2,24,29)(H,26,30)/t13-,14+/m1/s1
InChIKeyFNASCEFOFVSCES-KGLIPLIRSA-N
MW477.49 g/mol
LogP2.63
Rot. Bonds5

About 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 71009607) has the molecular formula C21H21F2N5O4S and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID71009607
Molecular FormulaC21H21F2N5O4S
Molecular Weight477.49 g/mol
Exact Mass477.13
IUPAC Name3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H21F2N5O4S/c22-13-9-14(10-25-33(31,32)19-8-4-2-6-16(19)23)27(11-13)21(30)26-17-12-28(20(24)29)18-7-3-1-5-15(17)18/h1-8,12-14,25H,9-11H2,(H2,24,29)(H,26,30)/t13-,14+/m1/s1
InChIKeyFNASCEFOFVSCES-KGLIPLIRSA-N
XLogP2.63
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide with MolForge

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Related Compounds

1-(4-Fluorobenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 23624297
3-[1-[2-[(2R)-1-(1H-indol-6-ylsulfonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44340854
US9974785, Example 2
CID 118654422
US9974785, Example 5
CID 118654426
4-fluoro-N-(2-indol-1-ylethyl)benzenesulfonamide
CID 4625387
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methanesulfonyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9873473
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10409070
2-Imidazolidinone,1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10477439
1-(2-{4-[1-(4-Fluoro-phenyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006454
N-(1H-indol-5-yl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53373006
N-[(2-Fluorophenyl)methyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]propanamide
CID 16022622
4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 16028748

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 71009607) is 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is FNASCEFOFVSCES-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H21F2N5O4S/c22-13-9-14(10-25-33(31,32)19-8-4-2-6-16(19)23)27(11-13)21(30)26-17-12-28(20(24)29)18-7-3-1-5-15(17)18/h1-8,12-14,25H,9-11H2,(H2,24,29)(H,26,30)/t13-,14+/m1/s1.
What are the key properties of 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-4-fluoro-2-[[(2-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 71009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).