1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C24H22ClF2N3O4 — CID 77462516

IUPAC1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C24H22ClF2N3O4/c1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34)
InChIKeyKHPAOTIUDMLXII-UHFFFAOYSA-N
MW489.91 g/mol
LogP3.60
Rot. Bonds6

About 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 77462516) has the molecular formula C24H22ClF2N3O4 and a molecular weight of 489.91 g/mol. Its IUPAC name is 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID77462516
Molecular FormulaC24H22ClF2N3O4
Molecular Weight489.91 g/mol
Exact Mass489.13
IUPAC Name1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C24H22ClF2N3O4/c1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34)
InChIKeyKHPAOTIUDMLXII-UHFFFAOYSA-N
XLogP3.60
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.60
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]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 77462516) is 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=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]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KHPAOTIUDMLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O4/c1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34).
What are the key properties of 1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 3.60, 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]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 77462516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).