propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C16H13F3N2O2 — CID 11738771

IUPACpropyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c([nH]c3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O2/c1-2-7-23-15(22)12-8-10-9-5-3-4-6-11(9)20-13(10)14(21-12)16(17,18)19/h3-6,8,20H,2,7H2,1H3
InChIKeyPHRWTRFMOZJMHQ-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.30
Rot. Bonds3

About propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11738771) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11738771
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Namepropyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c([nH]c3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O2/c1-2-7-23-15(22)12-8-10-9-5-3-4-6-11(9)20-13(10)14(21-12)16(17,18)19/h3-6,8,20H,2,7H2,1H3
InChIKeyPHRWTRFMOZJMHQ-UHFFFAOYSA-N
XLogP4.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14268640
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204503
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
propyl cinnoline-3-carboxylate
CID 142670982
butyl 1H-indole-2-carboxylate
CID 54052397
1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 175438296

Frequently Asked Questions

What is the IUPAC name of propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11738771) is propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCCOC(=O)c1cc2c([nH]c3ccccc32)c(C(F)(F)F)n1.
What is the InChIKey of propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PHRWTRFMOZJMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-2-7-23-15(22)12-8-10-9-5-3-4-6-11(9)20-13(10)14(21-12)16(17,18)19/h3-6,8,20H,2,7H2,1H3.
What are the key properties of propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 322.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11738771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).