ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate

C19H17F3N2O2 — CID 57258268

IUPACethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate
SMILESCCOC(=O)n1c(NCc2cccc(C(F)(F)F)c2)cc2ccccc21
InChIInChI=1S/C19H17F3N2O2/c1-2-26-18(25)24-16-9-4-3-7-14(16)11-17(24)23-12-13-6-5-8-15(10-13)19(20,21)22/h3-11,23H,2,12H2,1H3
InChIKeyFIHXSFBFBALTAH-UHFFFAOYSA-N
MW362.35 g/mol
LogP5.28
Rot. Bonds4

About ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate

ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate (PubChem CID 57258268) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate
PubChem CID57258268
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Nameethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate
SMILESCCOC(=O)n1c(NCc2cccc(C(F)(F)F)c2)cc2ccccc21
InChIInChI=1S/C19H17F3N2O2/c1-2-26-18(25)24-16-9-4-3-7-14(16)11-17(24)23-12-13-6-5-8-15(10-13)19(20,21)22/h3-11,23H,2,12H2,1H3
InChIKeyFIHXSFBFBALTAH-UHFFFAOYSA-N
XLogP5.28
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acetamide, 2-(diethylamino)-N-(3-methyl-1-phenyl-1H-indol-2-yl)-
CID 559512
Acetamide, N-(3-ethyl-1-phenyl-1H-indol-2-yl)-
CID 540574
1-[(1,2-Dimethylindol-5-yl)methyl]-3-phenylurea
CID 3236611
Carbazole-9-carboxylic acid, 3-(diethylamino)propyl ester, hydrochloride
CID 47101
Heptanamide, 7-amino-N-(3-methyl-1-phenyl-1H-indol-2-yl)-, monohydrochloride
CID 214352
2-Propenamide, N-(3-methyl-1-phenyl-1H-indol-2-yl)-3-phenyl-
CID 6448454
ethyl 2,2,2-trifluoro-1-{[2-(1H-indol-2-yl)ethyl]amino}-1-(trifluoromethyl)ethylcarbamate
CID 2729330
tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate
CID 155514687
Ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 101103079
4-benzyl-3-(6-fluoro-1H-indol-2-yl)-1,3-oxazolidin-2-one
CID 135008602
Ethyl 2-(ethoxycarbonylamino)-6-fluoroindole-1-carboxylate
CID 135086423
Ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate
CID 135086558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate?
The IUPAC name of ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate (CID 57258268) is ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate?
The canonical SMILES for ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate is CCOC(=O)n1c(NCc2cccc(C(F)(F)F)c2)cc2ccccc21.
What is the InChIKey of ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate?
The InChIKey is FIHXSFBFBALTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-26-18(25)24-16-9-4-3-7-14(16)11-17(24)23-12-13-6-5-8-15(10-13)19(20,21)22/h3-11,23H,2,12H2,1H3.
What are the key properties of ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate?
ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate is sourced from PubChem (CID 57258268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).