4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide

C33H33N5O3 — CID 90710881

About 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide

4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 90710881) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 90710881
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ccccn4)cc3-c3ccc(OC)cc3CO)c[nH]c2c1
• InChI: InChI=1S/C33H33N5O3/c1-3-25(30-18-37-31-16-20(32(34)35)7-11-28(30)31)27-10-8-21(33(40)38-17-23-6-4-5-13-36-23)15-29(27)26-12-9-24(41-2)14-22(26)19-39/h4-16,18,25,37,39H,3,17,19H2,1-2H3,(H3,34,35)(H,38,40)
• InChIKey: HNFWSWMCXMQBHG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 137.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide (CID 90710881) is 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ccccn4)cc3-c3ccc(OC)cc3CO)c[nH]c2c1.

What is the InChIKey of 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HNFWSWMCXMQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-3-25(30-18-37-31-16-20(32(34)35)7-11-28(30)31)27-10-8-21(33(40)38-17-23-6-4-5-13-36-23)15-29(27)26-12-9-24(41-2)14-22(26)19-39/h4-16,18,25,37,39H,3,17,19H2,1-2H3,(H3,34,35)(H,38,40).

What are the key properties of 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide?

4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 547.66 g/mol, XLogP of 5.49, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 90710881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).