methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate

C24H19F3N2O2 — CID 90152875

IUPACmethyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C24H19F3N2O2/c1-31-23(30)20-14-18(24(25,26)27)7-9-21(20)28-19-8-10-22-17(13-19)11-12-29(22)15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3
InChIKeyPKKGNKGOJJZPAQ-UHFFFAOYSA-N
MW424.42 g/mol
LogP6.24
Rot. Bonds5

About methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate

methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate (PubChem CID 90152875) has the molecular formula C24H19F3N2O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate
PubChem CID90152875
Molecular FormulaC24H19F3N2O2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Namemethyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C24H19F3N2O2/c1-31-23(30)20-14-18(24(25,26)27)7-9-21(20)28-19-8-10-22-17(13-19)11-12-29(22)15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3
InChIKeyPKKGNKGOJJZPAQ-UHFFFAOYSA-N
XLogP6.24
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[2-(1-methoxyethenyl)-4-methylphenyl]indol-5-amine
CID 138501004
2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
CID 90153225
methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate
CID 90152634
methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate
CID 162564158
5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid
CID 90152573
1-[2-[(1-benzylindol-5-yl)amino]-5-methyl-3-pyridinyl]ethenol
CID 138501206
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
[4-[[5-(trifluoromethyl)indol-1-yl]methyl]phenyl]methanamine
CID 83968569
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
CID 158011491
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate (CID 90152875) is methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate?
The InChIKey is PKKGNKGOJJZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c1-31-23(30)20-14-18(24(25,26)27)7-9-21(20)28-19-8-10-22-17(13-19)11-12-29(22)15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3.
What are the key properties of methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate?
methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate has a molecular weight of 424.42 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 90152875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).