4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid

C32H28ClF2N3O6 — CID 89183894

IUPAC4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCC(=O)c1c[nH]c2cc(OC(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C32H28ClF2N3O6/c1-18(39)26-15-36-27-13-24(9-10-25(26)27)44-29(20-5-7-21(8-6-20)32(42)43)14-30(40)37-17-23(34)12-28(37)31(41)38(35)16-19-3-2-4-22(33)11-19/h2-11,13,15,23,28-29,36H,12,14,16-17H2,1H3,(H,42,43)/t23-,28+,29?/m1/s1
InChIKeyUSPKOYUNRLHUAA-DMBAQLKUSA-N
MW624.04 g/mol
LogP6.08
Rot. Bonds10

About 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid

4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 89183894) has the molecular formula C32H28ClF2N3O6 and a molecular weight of 624.04 g/mol. Its IUPAC name is 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID89183894
Molecular FormulaC32H28ClF2N3O6
Molecular Weight624.04 g/mol
Exact Mass623.16
IUPAC Name4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCC(=O)c1c[nH]c2cc(OC(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C32H28ClF2N3O6/c1-18(39)26-15-36-27-13-24(9-10-25(26)27)44-29(20-5-7-21(8-6-20)32(42)43)14-30(40)37-17-23(34)12-28(37)31(41)38(35)16-19-3-2-4-22(33)11-19/h2-11,13,15,23,28-29,36H,12,14,16-17H2,1H3,(H,42,43)/t23-,28+,29?/m1/s1
InChIKeyUSPKOYUNRLHUAA-DMBAQLKUSA-N
XLogP6.08
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.04
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid (CID 89183894) is 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid is CC(=O)c1c[nH]c2cc(OC(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c3ccc(C(=O)O)cc3)ccc12.
What is the InChIKey of 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is USPKOYUNRLHUAA-DMBAQLKUSA-N. The full InChI is InChI=1S/C32H28ClF2N3O6/c1-18(39)26-15-36-27-13-24(9-10-25(26)27)44-29(20-5-7-21(8-6-20)32(42)43)14-30(40)37-17-23(34)12-28(37)31(41)38(35)16-19-3-2-4-22(33)11-19/h2-11,13,15,23,28-29,36H,12,14,16-17H2,1H3,(H,42,43)/t23-,28+,29?/m1/s1.
What are the key properties of 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 624.04 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-acetyl-1H-indol-6-yl)oxy]-3-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 89183894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).