6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C26H22F3N3O3 — CID 23113767

IUPAC6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3C(F)(F)F
InChIInChI=1S/C26H22F3N3O3/c1-34-19-11-12-22-21(15-19)20-13-14-32(24(23(20)31-22)26(27,28)29)25(33)30-16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-12,15,24,31H,13-14H2,1H3,(H,30,33)
InChIKeySBZUOPHVEDPZLA-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.66
Rot. Bonds4

About 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 23113767) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID23113767
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3C(F)(F)F
InChIInChI=1S/C26H22F3N3O3/c1-34-19-11-12-22-21(15-19)20-13-14-32(24(23(20)31-22)26(27,28)29)25(33)30-16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-12,15,24,31H,13-14H2,1H3,(H,30,33)
InChIKeySBZUOPHVEDPZLA-UHFFFAOYSA-N
XLogP6.66
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 66871556
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42556378
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
6-methoxy-1-methylidene-N-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole-2-carboxamide
CID 18794229
N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 2741755
(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745564
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 23113767) is 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C3C(F)(F)F.
What is the InChIKey of 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is SBZUOPHVEDPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-34-19-11-12-22-21(15-19)20-13-14-32(24(23(20)31-22)26(27,28)29)25(33)30-16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-12,15,24,31H,13-14H2,1H3,(H,30,33).
What are the key properties of 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 23113767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).