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

C25H21NO3 — CID 58305344

IUPAC3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-16-9-11-18(12-10-16)21-14-25(21)20-7-2-3-8-22(20)26(24(25)29)15-17-5-4-6-19(13-17)23(27)28/h2-13,21H,14-15H2,1H3,(H,27,28)/t21-,25-/m0/s1
InChIKeySJTCAFKFKDWFAF-OFVILXPXSA-N
MW383.45 g/mol
LogP4.67
Rot. Bonds4

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

3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 58305344) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID58305344
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-16-9-11-18(12-10-16)21-14-25(21)20-7-2-3-8-22(20)26(24(25)29)15-17-5-4-6-19(13-17)23(27)28/h2-13,21H,14-15H2,1H3,(H,27,28)/t21-,25-/m0/s1
InChIKeySJTCAFKFKDWFAF-OFVILXPXSA-N
XLogP4.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[[(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
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
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
methyl 3-[[2-(4-chlorophenyl)-5'-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]oxymethyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoate
CID 123835888
(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-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 58305344) is 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is Cc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc23)cc1.
What is the InChIKey of 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is SJTCAFKFKDWFAF-OFVILXPXSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16-9-11-18(12-10-16)21-14-25(21)20-7-2-3-8-22(20)26(24(25)29)15-17-5-4-6-19(13-17)23(27)28/h2-13,21H,14-15H2,1H3,(H,27,28)/t21-,25-/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 58305344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).