methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C33H35N3O4 — CID 156761646

About methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 156761646) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 156761646
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: C#CCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)NC3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C33H35N3O4/c1-3-10-40-24-8-9-27-25(14-24)26-15-28(32(38)39-2)35-29(30(26)34-27)22-4-6-23(7-5-22)31(37)36-33-16-19-11-20(17-33)13-21(12-19)18-33/h1,4-9,14,19-21,28-29,34-35H,10-13,15-18H2,2H3,(H,36,37)
• InChIKey: GIODGWVZCIMTSR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 156761646) is methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is C#CCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)NC3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is GIODGWVZCIMTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-3-10-40-24-8-9-27-25(14-24)26-15-28(32(38)39-2)35-29(30(26)34-27)22-4-6-23(7-5-22)31(37)36-33-16-19-11-20(17-33)13-21(12-19)18-33/h1,4-9,14,19-21,28-29,34-35H,10-13,15-18H2,2H3,(H,36,37).

What are the key properties of methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 156761646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).