3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide

C31H27ClF2N4O6S — CID 118322358

IUPAC3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C31H27ClF2N4O6S/c1-18(39)24-16-37(26-12-19(10-11-23(24)26)30(41)36-45(43,44)22-7-3-2-4-8-22)17-28(40)38-15-21(33)13-27(38)31(42)35-14-20-6-5-9-25(32)29(20)34/h2-12,16,21,27H,13-15,17H2,1H3,(H,35,42)(H,36,41)/t21-,27+/m1/s1
InChIKeyWRZPBWNDNQXADB-ZBLYBZFDSA-N
MW657.10 g/mol
LogP4.01
Rot. Bonds9

About 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide

3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide (PubChem CID 118322358) has the molecular formula C31H27ClF2N4O6S and a molecular weight of 657.10 g/mol. Its IUPAC name is 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide
PubChem CID118322358
Molecular FormulaC31H27ClF2N4O6S
Molecular Weight657.10 g/mol
Exact Mass656.13
IUPAC Name3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C31H27ClF2N4O6S/c1-18(39)24-16-37(26-12-19(10-11-23(24)26)30(41)36-45(43,44)22-7-3-2-4-8-22)17-28(40)38-15-21(33)13-27(38)31(42)35-14-20-6-5-9-25(32)29(20)34/h2-12,16,21,27H,13-15,17H2,1H3,(H,35,42)(H,36,41)/t21-,27+/m1/s1
InChIKeyWRZPBWNDNQXADB-ZBLYBZFDSA-N
XLogP4.01
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.10
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide?
The IUPAC name of 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide (CID 118322358) is 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide.
What is the SMILES notation for 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide?
The canonical SMILES for 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NS(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide?
The InChIKey is WRZPBWNDNQXADB-ZBLYBZFDSA-N. The full InChI is InChI=1S/C31H27ClF2N4O6S/c1-18(39)24-16-37(26-12-19(10-11-23(24)26)30(41)36-45(43,44)22-7-3-2-4-8-22)17-28(40)38-15-21(33)13-27(38)31(42)35-14-20-6-5-9-25(32)29(20)34/h2-12,16,21,27H,13-15,17H2,1H3,(H,35,42)(H,36,41)/t21-,27+/m1/s1.
What are the key properties of 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide?
3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide has a molecular weight of 657.10 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(benzenesulfonyl)-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxamide is sourced from PubChem (CID 118322358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).