6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C32H27FN2O3 — CID 149125260

IUPAC6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESN#Cc1cccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C32H27FN2O3/c33-28-9-8-27(29(36)13-22-14-32(15-22)16-25(17-32)31(37)38)30-26(28)10-11-35(30)19-20-4-6-23(7-5-20)24-3-1-2-21(12-24)18-34/h1-12,22,25H,13-17,19H2,(H,37,38)
InChIKeyRATVQCIVDMBGGD-UHFFFAOYSA-N
MW506.58 g/mol
LogP6.83
Rot. Bonds7

About 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 149125260) has the molecular formula C32H27FN2O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID149125260
Molecular FormulaC32H27FN2O3
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESN#Cc1cccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C32H27FN2O3/c33-28-9-8-27(29(36)13-22-14-32(15-22)16-25(17-32)31(37)38)30-26(28)10-11-35(30)19-20-4-6-23(7-5-20)24-3-1-2-21(12-24)18-34/h1-12,22,25H,13-17,19H2,(H,37,38)
InChIKeyRATVQCIVDMBGGD-UHFFFAOYSA-N
XLogP6.83
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 149125260) is 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is N#Cc1cccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.
What is the InChIKey of 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is RATVQCIVDMBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O3/c33-28-9-8-27(29(36)13-22-14-32(15-22)16-25(17-32)31(37)38)30-26(28)10-11-35(30)19-20-4-6-23(7-5-20)24-3-1-2-21(12-24)18-34/h1-12,22,25H,13-17,19H2,(H,37,38).
What are the key properties of 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[[4-(3-cyanophenyl)phenyl]methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 149125260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).