1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C24H23ClFN3O4 — CID 123177396

IUPAC1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCCC2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C24H23ClFN3O4/c1-14(30)18-12-28(21-10-16(31)7-8-17(18)21)13-22(32)29-9-3-6-20(29)24(33)27-11-15-4-2-5-19(25)23(15)26/h2,4-5,7-8,10,12,20,31H,3,6,9,11,13H2,1H3,(H,27,33)
InChIKeyKJDWTVCHRWUGCY-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.65
Rot. Bonds6

About 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 123177396) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID123177396
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCCC2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C24H23ClFN3O4/c1-14(30)18-12-28(21-10-16(31)7-8-17(18)21)13-22(32)29-9-3-6-20(29)24(33)27-11-15-4-2-5-19(25)23(15)26/h2,4-5,7-8,10,12,20,31H,3,6,9,11,13H2,1H3,(H,27,33)
InChIKeyKJDWTVCHRWUGCY-UHFFFAOYSA-N
XLogP3.65
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 123177396) is 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCCC2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.
What is the InChIKey of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KJDWTVCHRWUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-14(30)18-12-28(21-10-16(31)7-8-17(18)21)13-22(32)29-9-3-6-20(29)24(33)27-11-15-4-2-5-19(25)23(15)26/h2,4-5,7-8,10,12,20,31H,3,6,9,11,13H2,1H3,(H,27,33).
What are the key properties of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123177396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).