(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C25H24ClF2N3O3 — CID 118323454

IUPAC(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C25H24ClF2N3O3/c1-14(30-13-19(15(2)32)18-7-3-4-9-21(18)30)25(34)31-12-17(27)10-22(31)24(33)29-11-16-6-5-8-20(26)23(16)28/h3-9,13-14,17,22H,10-12H2,1-2H3,(H,29,33)/t14?,17-,22+/m1/s1
InChIKeySCACFBWJQZZXQZ-PIWNRECGSA-N
MW487.93 g/mol
LogP4.45
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323454) has the molecular formula C25H24ClF2N3O3 and a molecular weight of 487.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323454
Molecular FormulaC25H24ClF2N3O3
Molecular Weight487.93 g/mol
Exact Mass487.15
IUPAC Name(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C25H24ClF2N3O3/c1-14(30-13-19(15(2)32)18-7-3-4-9-21(18)30)25(34)31-12-17(27)10-22(31)24(33)29-11-16-6-5-8-20(26)23(16)28/h3-9,13-14,17,22H,10-12H2,1-2H3,(H,29,33)/t14?,17-,22+/m1/s1
InChIKeySCACFBWJQZZXQZ-PIWNRECGSA-N
XLogP4.45
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123994505
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 118330089
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323454) is (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SCACFBWJQZZXQZ-PIWNRECGSA-N. The full InChI is InChI=1S/C25H24ClF2N3O3/c1-14(30-13-19(15(2)32)18-7-3-4-9-21(18)30)25(34)31-12-17(27)10-22(31)24(33)29-11-16-6-5-8-20(26)23(16)28/h3-9,13-14,17,22H,10-12H2,1-2H3,(H,29,33)/t14?,17-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 487.93 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).