ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C29H29N3O4 — CID 92745571

IUPACethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29N3O4/c1-4-36-28(33)20-6-5-7-21(16-20)30-29(34)32-15-14-23-24-17-22(35-3)12-13-25(24)31-26(23)27(32)19-10-8-18(2)9-11-19/h5-13,16-17,27,31H,4,14-15H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyCYXQAVPKHSIMAU-MHZLTWQESA-N
MW483.57 g/mol
LogP5.84
Rot. Bonds5

About ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 92745571) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
PubChem CID92745571
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29N3O4/c1-4-36-28(33)20-6-5-7-21(16-20)30-29(34)32-15-14-23-24-17-22(35-3)12-13-25(24)31-26(23)27(32)19-10-8-18(2)9-11-19/h5-13,16-17,27,31H,4,14-15H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyCYXQAVPKHSIMAU-MHZLTWQESA-N
XLogP5.84
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.84
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-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759104
(1S)-N-(3,4-dimethoxyphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745564
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
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745532
N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920996
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42556378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 92745571) is ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The InChIKey is CYXQAVPKHSIMAU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O4/c1-4-36-28(33)20-6-5-7-21(16-20)30-29(34)32-15-14-23-24-17-22(35-3)12-13-25(24)31-26(23)27(32)19-10-8-18(2)9-11-19/h5-13,16-17,27,31H,4,14-15H2,1-3H3,(H,30,34)/t27-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 483.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92745571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).