2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid

C24H21F3N2O3 — CID 155486123

IUPAC2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
SMILESO=C(NC1CC12CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)17-6-4-14(5-7-17)13-29-9-8-15-2-1-3-18(20(15)29)21(30)28-19-12-23(19)10-16(11-23)22(31)32/h1-9,16,19H,10-13H2,(H,28,30)(H,31,32)
InChIKeyXYPHQKJLQZLACQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.69
Rot. Bonds5

About 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid (PubChem CID 155486123) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
PubChem CID155486123
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
SMILESO=C(NC1CC12CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)17-6-4-14(5-7-17)13-29-9-8-15-2-1-3-18(20(15)29)21(30)28-19-12-23(19)10-16(11-23)22(31)32/h1-9,16,19H,10-13H2,(H,28,30)(H,31,32)
InChIKeyXYPHQKJLQZLACQ-UHFFFAOYSA-N
XLogP4.69
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid with MolForge

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Related Compounds

N-[1-(1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 158072256
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
N-(1-methyl-3-propylcyclobutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 170209413
(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
CID 155486042
(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid
CID 166888976
(3R,4S,5S)-8-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]tetracyclo[3.3.0.01,6.03,6]octane-4-carboxylic acid
CID 162609867
5-chloro-N-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 175347600
1-[(4-chlorophenyl)methyl]-N-cyclopropylindole-7-carboxamide
CID 175076965
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
CID 88552390
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
tris(4-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(5-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
CID 158382820
N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carboxamide
CID 159885813

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid?
The IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid (CID 155486123) is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid is O=C(NC1CC12CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid?
The InChIKey is XYPHQKJLQZLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)17-6-4-14(5-7-17)13-29-9-8-15-2-1-3-18(20(15)29)21(30)28-19-12-23(19)10-16(11-23)22(31)32/h1-9,16,19H,10-13H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid?
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid has a molecular weight of 442.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid is sourced from PubChem (CID 155486123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).