(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C27H26FN3O4 — CID 92745545

IUPAC(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H26FN3O4/c1-33-18-8-10-22-21(14-18)20-12-13-31(26(25(20)29-22)16-4-6-17(28)7-5-16)27(32)30-23-11-9-19(34-2)15-24(23)35-3/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeySRLTYZJVSHJZMR-SANMLTNESA-N
MW475.52 g/mol
LogP5.51
Rot. Bonds5

About (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92745545) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92745545
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H26FN3O4/c1-33-18-8-10-22-21(14-18)20-12-13-31(26(25(20)29-22)16-4-6-17(28)7-5-16)27(32)30-23-11-9-19(34-2)15-24(23)35-3/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeySRLTYZJVSHJZMR-SANMLTNESA-N
XLogP5.51
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745532
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92734696
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745564
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92745545) is (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is SRLTYZJVSHJZMR-SANMLTNESA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-33-18-8-10-22-21(14-18)20-12-13-31(26(25(20)29-22)16-4-6-17(28)7-5-16)27(32)30-23-11-9-19(34-2)15-24(23)35-3/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)/t26-/m0/s1.
What are the key properties of (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92745545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).