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

C28H29N3O4 — CID 92745564

IUPAC(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(OC)c(OC)c1)[C@H]3c1ccc(C)cc1
InChIInChI=1S/C28H29N3O4/c1-17-5-7-18(8-6-17)27-26-21(22-16-20(33-2)10-11-23(22)30-26)13-14-31(27)28(32)29-19-9-12-24(34-3)25(15-19)35-4/h5-12,15-16,27,30H,13-14H2,1-4H3,(H,29,32)/t27-/m0/s1
InChIKeyNPOZRJUBBVLRHE-MHZLTWQESA-N
MW471.56 g/mol
LogP5.68
Rot. Bonds5

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

(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92745564) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92745564
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(OC)c(OC)c1)[C@H]3c1ccc(C)cc1
InChIInChI=1S/C28H29N3O4/c1-17-5-7-18(8-6-17)27-26-21(22-16-20(33-2)10-11-23(22)30-26)13-14-31(27)28(32)29-19-9-12-24(34-3)25(15-19)35-4/h5-12,15-16,27,30H,13-14H2,1-4H3,(H,29,32)/t27-/m0/s1
InChIKeyNPOZRJUBBVLRHE-MHZLTWQESA-N
XLogP5.68
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.68
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

6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745571
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920996
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745545
N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920994
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92745564) is (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(OC)c(OC)c1)[C@H]3c1ccc(C)cc1.
What is the InChIKey of (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is NPOZRJUBBVLRHE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-5-7-18(8-6-17)27-26-21(22-16-20(33-2)10-11-23(22)30-26)13-14-31(27)28(32)29-19-9-12-24(34-3)25(15-19)35-4/h5-12,15-16,27,30H,13-14H2,1-4H3,(H,29,32)/t27-/m0/s1.
What are the key properties of (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).