ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate

C29H29N3O4 — CID 92745471

About ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate (PubChem CID 92745471) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate
• PubChem CID: 92745471
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H29N3O4/c1-3-36-26(33)18-19-8-12-21(13-9-19)30-29(34)32-17-16-24-23-6-4-5-7-25(23)31-27(24)28(32)20-10-14-22(35-2)15-11-20/h4-15,28,31H,3,16-18H2,1-2H3,(H,30,34)/t28-/m0/s1
• InChIKey: AJFPHAVBDFEFOG-NDEPHWFRSA-N
• XLogP: 5.46
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate (CID 92745471) is ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate?

The InChIKey is AJFPHAVBDFEFOG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-3-36-26(33)18-19-8-12-21(13-9-19)30-29(34)32-17-16-24-23-6-4-5-7-25(23)31-27(24)28(32)20-10-14-22(35-2)15-11-20/h4-15,28,31H,3,16-18H2,1-2H3,(H,30,34)/t28-/m0/s1.

What are the key properties of ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate?

ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate has a molecular weight of 483.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 92745471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).