3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

C27H24ClNO3 — CID 67233996

IUPAC3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)C1(c2cccc(Cl)c2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccccc12
InChIInChI=1S/C27H24ClNO3/c1-17(2)26(20-9-6-10-21(28)14-20)16-27(26)22-11-3-4-12-23(22)29(25(27)32)15-18-7-5-8-19(13-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyIVDIUKVQHUFBHB-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.82
Rot. Bonds5

About 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 67233996) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID67233996
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)C1(c2cccc(Cl)c2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccccc12
InChIInChI=1S/C27H24ClNO3/c1-17(2)26(20-9-6-10-21(28)14-20)16-27(26)22-11-3-4-12-23(22)29(25(27)32)15-18-7-5-8-19(13-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyIVDIUKVQHUFBHB-UHFFFAOYSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 157274964
3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67232698
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
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305376
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 67233996) is 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is CC(C)C1(c2cccc(Cl)c2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccccc12.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is IVDIUKVQHUFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-17(2)26(20-9-6-10-21(28)14-20)16-27(26)22-11-3-4-12-23(22)29(25(27)32)15-18-7-5-8-19(13-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 445.95 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 67233996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).