ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate

C21H15F3N2O2 — CID 101103079

IUPACethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2ccccc2c2c(C(F)(F)F)c(-c3ccccc3)cnc21
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)26-16-11-7-6-10-14(16)17-18(21(22,23)24)15(12-25-19(17)26)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyYYUNKRZYXFFADP-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.88
Rot. Bonds2

About ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate

ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (PubChem CID 101103079) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
PubChem CID101103079
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2ccccc2c2c(C(F)(F)F)c(-c3ccccc3)cnc21
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)26-16-11-7-6-10-14(16)17-18(21(22,23)24)15(12-25-19(17)26)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyYYUNKRZYXFFADP-UHFFFAOYSA-N
XLogP5.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-acetyl-N-[3-(diacetylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]acetamide
CID 11526540
6-[4-(Dimethylamino)phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 76310216
6-(4-Fluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
CID 76313907
6-Phenylpyrrolo[2,3-b]pyridine-1-carboxamide
CID 76317440
[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl N-[(1S)-1-(4-fluorophenyl)ethyl]carbamate
CID 122445546
ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate
CID 11684771
6-[4-[(Dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 76321173
5-[[3-[3-(Trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
CID 134152596
6-(2-Fluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
CID 76332028
2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyridin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53468634
2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53468635
tert-butyl N-methyl-N-[3-methyl-5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyridin-2-yl]carbamate
CID 68161730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (CID 101103079) is ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2ccccc2c2c(C(F)(F)F)c(-c3ccccc3)cnc21.
What is the InChIKey of ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The InChIKey is YYUNKRZYXFFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c1-2-28-20(27)26-16-11-7-6-10-14(16)17-18(21(22,23)24)15(12-25-19(17)26)13-8-4-3-5-9-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 101103079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).