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

C32H26ClF2N3O3 — CID 118322932

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-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(C#Cc3ccccc3)cc12
InChIInChI=1S/C32H26ClF2N3O3/c1-20(39)26-18-37(28-13-12-22(14-25(26)28)11-10-21-6-3-2-4-7-21)19-30(40)38-17-24(34)15-29(38)32(41)36-16-23-8-5-9-27(33)31(23)35/h2-9,12-14,18,24,29H,15-17,19H2,1H3,(H,36,41)/t24-,29+/m1/s1
InChIKeyJBRZCQYQYXRVCN-GIGWZHCTSA-N
MW574.03 g/mol
LogP5.29
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322932) has the molecular formula C32H26ClF2N3O3 and a molecular weight of 574.03 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322932
Molecular FormulaC32H26ClF2N3O3
Molecular Weight574.03 g/mol
Exact Mass573.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-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(C#Cc3ccccc3)cc12
InChIInChI=1S/C32H26ClF2N3O3/c1-20(39)26-18-37(28-13-12-22(14-25(26)28)11-10-21-6-3-2-4-7-21)19-30(40)38-17-24(34)15-29(38)32(41)36-16-23-8-5-9-27(33)31(23)35/h2-9,12-14,18,24,29H,15-17,19H2,1H3,(H,36,41)/t24-,29+/m1/s1
InChIKeyJBRZCQYQYXRVCN-GIGWZHCTSA-N
XLogP5.29
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.03
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322932) is (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-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-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-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(C#Cc3ccccc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JBRZCQYQYXRVCN-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H26ClF2N3O3/c1-20(39)26-18-37(28-13-12-22(14-25(26)28)11-10-21-6-3-2-4-7-21)19-30(40)38-17-24(34)15-29(38)32(41)36-16-23-8-5-9-27(33)31(23)35/h2-9,12-14,18,24,29H,15-17,19H2,1H3,(H,36,41)/t24-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 574.03 g/mol, XLogP of 5.29, 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-(2-phenylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).