5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

C27H32N2O4 — CID 162532239

About 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (PubChem CID 162532239) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
• PubChem CID: 162532239
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
• SMILES: CCCCCCC1CCCc2c(n(Cc3cccc(C(=O)O)n3)c3c(C(=O)O)cccc23)C1
• InChI: InChI=1S/C27H32N2O4/c1-2-3-4-5-9-18-10-6-12-20-21-13-8-14-22(26(30)31)25(21)29(24(20)16-18)17-19-11-7-15-23(28-19)27(32)33/h7-8,11,13-15,18H,2-6,9-10,12,16-17H2,1H3,(H,30,31)(H,32,33)
• InChIKey: MQGBKWNFGYDGEI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?

The IUPAC name of 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (CID 162532239) is 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.

What is the SMILES notation for 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?

The canonical SMILES for 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is CCCCCCC1CCCc2c(n(Cc3cccc(C(=O)O)n3)c3c(C(=O)O)cccc23)C1.

What is the InChIKey of 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?

The InChIKey is MQGBKWNFGYDGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-2-3-4-5-9-18-10-6-12-20-21-13-8-14-22(26(30)31)25(21)29(24(20)16-18)17-19-11-7-15-23(28-19)27(32)33/h7-8,11,13-15,18H,2-6,9-10,12,16-17H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?

5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid has a molecular weight of 448.56 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-carboxy-2-pyridinyl)methyl]-7-hexyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 162532239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).