1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid

C30H30FNO3 — CID 145094140

IUPAC1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid
SMILESCC(=O)c1cccc2c1N(Cc1cccc(F)c1)CC21CC1.CC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H18FNO.C11H12O2/c1-13(22)16-6-3-7-17-18(16)21(12-19(17)8-9-19)11-14-4-2-5-15(20)10-14;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h2-7,10H,8-9,11-12H2,1H3;2-5H,6-7H2,1H3,(H,12,13)
InChIKeyZWGATORUIPTGGE-UHFFFAOYSA-N
MW471.57 g/mol
LogP6.52
Rot. Bonds5

About 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid

1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid (PubChem CID 145094140) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid
PubChem CID145094140
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid
SMILESCC(=O)c1cccc2c1N(Cc1cccc(F)c1)CC21CC1.CC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H18FNO.C11H12O2/c1-13(22)16-6-3-7-17-18(16)21(12-19(17)8-9-19)11-14-4-2-5-15(20)10-14;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h2-7,10H,8-9,11-12H2,1H3;2-5H,6-7H2,1H3,(H,12,13)
InChIKeyZWGATORUIPTGGE-UHFFFAOYSA-N
XLogP6.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)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

4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 121383640
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
2-[(3-fluorophenyl)methyl]-8-[4-(methoxymethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155873955
2-[(3-fluorophenyl)methyl]-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131686668
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448
methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
CID 121383721
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855499
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
CID 154893496

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid?
The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid (CID 145094140) is 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid.
What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid is CC(=O)c1cccc2c1N(Cc1cccc(F)c1)CC21CC1.CC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid?
The InChIKey is ZWGATORUIPTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO.C11H12O2/c1-13(22)16-6-3-7-17-18(16)21(12-19(17)8-9-19)11-14-4-2-5-15(20)10-14;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h2-7,10H,8-9,11-12H2,1H3;2-5H,6-7H2,1H3,(H,12,13).
What are the key properties of 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid?
1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid has a molecular weight of 471.57 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid is sourced from PubChem (CID 145094140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).