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

C20H17ClF3N3O2 — CID 2741755

IUPACN-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c1-29-15-8-4-6-13(21)17(15)26-19(28)27-10-9-12-11-5-2-3-7-14(11)25-16(12)18(27)20(22,23)24/h2-8,18,25H,9-10H2,1H3,(H,26,28)
InChIKeyVAMRJAOFCNDXAK-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.52
Rot. Bonds2

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

N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 2741755) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID2741755
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC NameN-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c1-29-15-8-4-6-13(21)17(15)26-19(28)27-10-9-12-11-5-2-3-7-14(11)25-16(12)18(27)20(22,23)24/h2-8,18,25H,9-10H2,1H3,(H,26,28)
InChIKeyVAMRJAOFCNDXAK-UHFFFAOYSA-N
XLogP5.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.52
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

N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 66871556
N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113753
6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23113767
(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92901542
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920705
N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920755
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920780
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
methyl 4-chloro-2-[[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745414

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 2741755) is N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F.
What is the InChIKey of N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is VAMRJAOFCNDXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-29-15-8-4-6-13(21)17(15)26-19(28)27-10-9-12-11-5-2-3-7-14(11)25-16(12)18(27)20(22,23)24/h2-8,18,25H,9-10H2,1H3,(H,26,28).
What are the key properties of N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 2741755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).