3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

C25H18N2O3 — CID 53247543

IUPAC3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESN#Cc1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H18N2O3/c26-14-16-8-10-18(11-9-16)21-13-25(21)20-6-1-2-7-22(20)27(24(25)30)15-17-4-3-5-19(12-17)23(28)29/h1-12,21H,13,15H2,(H,28,29)/t21-,25+/m0/s1
InChIKeyVPVYQEAQFMHOFT-SQJMNOBHSA-N
MW394.43 g/mol
LogP4.23
Rot. Bonds4

About 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 53247543) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID53247543
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESN#Cc1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H18N2O3/c26-14-16-8-10-18(11-9-16)21-13-25(21)20-6-1-2-7-22(20)27(24(25)30)15-17-4-3-5-19(12-17)23(28)29/h1-12,21H,13,15H2,(H,28,29)/t21-,25+/m0/s1
InChIKeyVPVYQEAQFMHOFT-SQJMNOBHSA-N
XLogP4.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305376
3-[[2-(3-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234161
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
CID 67233581
3-[[(1S,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
CID 67234413
4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile
CID 58305272
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 67233102
(1R,2S)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162008738

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 53247543) is 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is N#Cc1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1.
What is the InChIKey of 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is VPVYQEAQFMHOFT-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H18N2O3/c26-14-16-8-10-18(11-9-16)21-13-25(21)20-6-1-2-7-22(20)27(24(25)30)15-17-4-3-5-19(12-17)23(28)29/h1-12,21H,13,15H2,(H,28,29)/t21-,25+/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 53247543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).