N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C29H29F3N4O2 — CID 23573441

IUPACN-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(N)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O2/c1-28(2,3)16-26(37)34-22-12-13-24-19(14-22)15-25(27(38)35-21-10-8-20(33)9-11-21)36(24)17-18-6-4-5-7-23(18)29(30,31)32/h4-15H,16-17,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyISNLQYUYDLNWRY-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.92
Rot. Bonds6

About N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 23573441) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID23573441
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC NameN-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(N)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O2/c1-28(2,3)16-26(37)34-22-12-13-24-19(14-22)15-25(27(38)35-21-10-8-20(33)9-11-21)36(24)17-18-6-4-5-7-23(18)29(30,31)32/h4-15H,16-17,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyISNLQYUYDLNWRY-UHFFFAOYSA-N
XLogP6.92
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
CID 23573402
N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
CID 23573447
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 42808855
1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
CID 42808887
5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
CID 142226312
5-amino-1-[(3-fluorophenyl)methyl]-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130889
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-benzyl-5-(thiophene-2-carbonylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 83289579
ethane;ethyl 3-[[5-(3,3-dimethylbutanoylamino)-1-propylindole-2-carbonyl]amino]benzoate;(2Z,4Z)-1-fluorohexa-2,4-diene
CID 142226351
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767
5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 59205417

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 23573441) is N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(N)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is ISNLQYUYDLNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-28(2,3)16-26(37)34-22-12-13-24-19(14-22)15-25(27(38)35-21-10-8-20(33)9-11-21)36(24)17-18-6-4-5-7-23(18)29(30,31)32/h4-15H,16-17,33H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 23573441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).