ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate

C24H26F3N3O2 — CID 68927277

IUPACethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2c(c3cc(C(F)(F)F)ccc3n2Cc2ccncc2)C1
InChIInChI=1S/C24H26F3N3O2/c1-2-32-23(31)4-3-12-29-13-9-22-20(16-29)19-14-18(24(25,26)27)5-6-21(19)30(22)15-17-7-10-28-11-8-17/h5-8,10-11,14H,2-4,9,12-13,15-16H2,1H3
InChIKeyVOUJOAQFJSJNQO-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.80
Rot. Bonds7

About ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate

ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate (PubChem CID 68927277) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
PubChem CID68927277
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Nameethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2c(c3cc(C(F)(F)F)ccc3n2Cc2ccncc2)C1
InChIInChI=1S/C24H26F3N3O2/c1-2-32-23(31)4-3-12-29-13-9-22-20(16-29)19-14-18(24(25,26)27)5-6-21(19)30(22)15-17-7-10-28-11-8-17/h5-8,10-11,14H,2-4,9,12-13,15-16H2,1H3
InChIKeyVOUJOAQFJSJNQO-UHFFFAOYSA-N
XLogP4.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 68926031
2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063711
ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
CID 25018931
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 143825782
2-methyl-5-(2-pyridin-4-ylethenyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 91037261
5-(2-aminoethyl)-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 83946538
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate (CID 68927277) is ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate is CCOC(=O)CCCN1CCc2c(c3cc(C(F)(F)F)ccc3n2Cc2ccncc2)C1.
What is the InChIKey of ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate?
The InChIKey is VOUJOAQFJSJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-2-32-23(31)4-3-12-29-13-9-22-20(16-29)19-14-18(24(25,26)27)5-6-21(19)30(22)15-17-7-10-28-11-8-17/h5-8,10-11,14H,2-4,9,12-13,15-16H2,1H3.
What are the key properties of ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate?
ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate has a molecular weight of 445.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate is sourced from PubChem (CID 68927277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).