(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C24H21BrClF2N3O3 — CID 118322923

IUPAC(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(Br)cc12
InChIInChI=1S/C24H21BrClF2N3O3/c1-13(32)18-11-30(20-6-5-15(25)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-14-3-2-4-19(26)23(14)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)/t16-,21+/m1/s1
InChIKeyDXSZVCXAKIEUHU-IERDGZPVSA-N
MW552.80 g/mol
LogP4.65
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322923) has the molecular formula C24H21BrClF2N3O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322923
Molecular FormulaC24H21BrClF2N3O3
Molecular Weight552.80 g/mol
Exact Mass551.04
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(Br)cc12
InChIInChI=1S/C24H21BrClF2N3O3/c1-13(32)18-11-30(20-6-5-15(25)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-14-3-2-4-19(26)23(14)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)/t16-,21+/m1/s1
InChIKeyDXSZVCXAKIEUHU-IERDGZPVSA-N
XLogP4.65
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.80
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322923) is (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(Br)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DXSZVCXAKIEUHU-IERDGZPVSA-N. The full InChI is InChI=1S/C24H21BrClF2N3O3/c1-13(32)18-11-30(20-6-5-15(25)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-14-3-2-4-19(26)23(14)28/h2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 552.80 g/mol, XLogP of 4.65, 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-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).