3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid

C32H32N2O8S — CID 91307115

About 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid

3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid (PubChem CID 91307115) has the molecular formula C32H32N2O8S and a molecular weight of 604.68 g/mol. Its IUPAC name is 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid
• PubChem CID: 91307115
• Molecular Formula: C32H32N2O8S
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid
• SMILES: COc1cc2cc(C(=O)Nc3cc(OCc4ccccc4)c4ccccc4c3CCCS(=O)(=O)O)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C32H32N2O8S/c1-39-28-17-21-16-26(33-29(21)31(41-3)30(28)40-2)32(35)34-25-18-27(42-19-20-10-5-4-6-11-20)24-13-8-7-12-22(24)23(25)14-9-15-43(36,37)38/h4-8,10-13,16-18,33H,9,14-15,19H2,1-3H3,(H,34,35)(H,36,37,38)
• InChIKey: UZSZOIKGUVMTQQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 136.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid (CID 91307115) is 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid is COc1cc2cc(C(=O)Nc3cc(OCc4ccccc4)c4ccccc4c3CCCS(=O)(=O)O)[nH]c2c(OC)c1OC.

What is the InChIKey of 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid?

The InChIKey is UZSZOIKGUVMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8S/c1-39-28-17-21-16-26(33-29(21)31(41-3)30(28)40-2)32(35)34-25-18-27(42-19-20-10-5-4-6-11-20)24-13-8-7-12-22(24)23(25)14-9-15-43(36,37)38/h4-8,10-13,16-18,33H,9,14-15,19H2,1-3H3,(H,34,35)(H,36,37,38).

What are the key properties of 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid?

3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid has a molecular weight of 604.68 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91307115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).