2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

C22H19ClFNO3 — CID 11269563

IUPAC2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIInChI=1S/C22H19ClFNO3/c1-12(26)18-9-16(24)10-19-17-7-4-14(8-20(27)28)21(17)25(22(18)19)11-13-2-5-15(23)6-3-13/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyYYAWOSLKARYYMV-CQSZACIVSA-N
MW399.85 g/mol
LogP5.19
Rot. Bonds5

About 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 11269563) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
PubChem CID11269563
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Name2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIInChI=1S/C22H19ClFNO3/c1-12(26)18-9-16(24)10-19-17-7-4-14(8-20(27)28)21(17)25(22(18)19)11-13-2-5-15(23)6-3-13/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyYYAWOSLKARYYMV-CQSZACIVSA-N
XLogP5.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 11269563) is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.
What is the InChIKey of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is YYAWOSLKARYYMV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c1-12(26)18-9-16(24)10-19-17-7-4-14(8-20(27)28)21(17)25(22(18)19)11-13-2-5-15(23)6-3-13/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 399.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 11269563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).