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

C25H18N2O3 — CID 58305376

IUPAC3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILES[C-]#[N+]c1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H18N2O3/c1-26-19-11-9-17(10-12-19)21-14-25(21)20-7-2-3-8-22(20)27(24(25)30)15-16-5-4-6-18(13-16)23(28)29/h2-13,21H,14-15H2,(H,28,29)/t21-,25+/m0/s1
InChIKeyISQWCCZLKWPWFP-SQJMNOBHSA-N
MW394.43 g/mol
LogP4.91
Rot. Bonds4

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

3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 58305376) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID58305376
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILES[C-]#[N+]c1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H18N2O3/c1-26-19-11-9-17(10-12-19)21-14-25(21)20-7-2-3-8-22(20)27(24(25)30)15-16-5-4-6-18(13-16)23(28)29/h2-13,21H,14-15H2,(H,28,29)/t21-,25+/m0/s1
InChIKeyISQWCCZLKWPWFP-SQJMNOBHSA-N
XLogP4.91
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53247543
3-[[2-(3-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234161
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
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
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
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
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 67233483

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 58305376) is 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is [C-]#[N+]c1ccc([C@@H]2C[C@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1.
What is the InChIKey of 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is ISQWCCZLKWPWFP-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-26-19-11-9-17(10-12-19)21-14-25(21)20-7-2-3-8-22(20)27(24(25)30)15-16-5-4-6-18(13-16)23(28)29/h2-13,21H,14-15H2,(H,28,29)/t21-,25+/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 58305376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).