N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C20H16Cl2F3N3O2 — CID 66871556

IUPACN-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)C3C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O2/c1-30-13-2-3-16-15(9-13)14-4-5-28(18(17(14)27-16)20(23,24)25)19(29)26-12-7-10(21)6-11(22)8-12/h2-3,6-9,18,27H,4-5H2,1H3,(H,26,29)
InChIKeyAERAHDRPOXSRCV-UHFFFAOYSA-N
MW458.27 g/mol
LogP6.18
Rot. Bonds2

About N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 66871556) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID66871556
Molecular FormulaC20H16Cl2F3N3O2
Molecular Weight458.27 g/mol
Exact Mass457.06
IUPAC NameN-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)C3C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O2/c1-30-13-2-3-16-15(9-13)14-4-5-28(18(17(14)27-16)20(23,24)25)19(29)26-12-7-10(21)6-11(22)8-12/h2-3,6-9,18,27H,4-5H2,1H3,(H,26,29)
InChIKeyAERAHDRPOXSRCV-UHFFFAOYSA-N
XLogP6.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23113767
N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113753
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
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 2741755
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-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920994
(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745545
(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745564

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 66871556) is N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)C3C(F)(F)F.
What is the InChIKey of N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is AERAHDRPOXSRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c1-30-13-2-3-16-15(9-13)14-4-5-28(18(17(14)27-16)20(23,24)25)19(29)26-12-7-10(21)6-11(22)8-12/h2-3,6-9,18,27H,4-5H2,1H3,(H,26,29).
What are the key properties of N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 66871556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).