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

C25H21ClFN3OS — CID 20920906

IUPAC6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H21ClFN3OS/c1-32-19-4-2-3-18(14-19)28-25(31)30-12-11-20-21-13-16(26)7-10-22(21)29-23(20)24(30)15-5-8-17(27)9-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31)
InChIKeyDYOFIISCJLZZIP-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.86
Rot. Bonds3

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

6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920906) has the molecular formula C25H21ClFN3OS and a molecular weight of 465.98 g/mol. Its IUPAC name is 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID20920906
Molecular FormulaC25H21ClFN3OS
Molecular Weight465.98 g/mol
Exact Mass465.11
IUPAC Name6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H21ClFN3OS/c1-32-19-4-2-3-18(14-19)28-25(31)30-12-11-20-21-13-16(26)7-10-22(21)29-23(20)24(30)15-5-8-17(27)9-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31)
InChIKeyDYOFIISCJLZZIP-UHFFFAOYSA-N
XLogP6.86
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.86
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-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
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920780
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
methyl 4-chloro-2-[[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745414
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
(1R)-N-(2-fluorophenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745420
N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759140

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920906) is 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CSc1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(F)cc2)c1.
What is the InChIKey of 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is DYOFIISCJLZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3OS/c1-32-19-4-2-3-18(14-19)28-25(31)30-12-11-20-21-13-16(26)7-10-22(21)29-23(20)24(30)15-5-8-17(27)9-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31).
What are the key properties of 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 6.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).