5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid

C25H18ClNO7 — CID 70101051

About 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid

5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 70101051) has the molecular formula C25H18ClNO7 and a molecular weight of 479.87 g/mol. Its IUPAC name is 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid
• PubChem CID: 70101051
• Molecular Formula: C25H18ClNO7
• Molecular Weight: 479.87 g/mol
• Exact Mass: 479.08
• IUPAC Name: 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1ccc(COc2ccc3[nH]c(C(=O)O)c(Cc4cc5c(cc4Cl)OCO5)c3c2)cc1
• InChI: InChI=1S/C25H18ClNO7/c26-19-10-22-21(33-12-34-22)8-15(19)7-18-17-9-16(5-6-20(17)27-23(18)25(30)31)32-11-13-1-3-14(4-2-13)24(28)29/h1-6,8-10,27H,7,11-12H2,(H,28,29)(H,30,31)
• InChIKey: CKYIKTREHSLSTK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 118.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid (CID 70101051) is 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid is O=C(O)c1ccc(COc2ccc3[nH]c(C(=O)O)c(Cc4cc5c(cc4Cl)OCO5)c3c2)cc1.

What is the InChIKey of 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid?

The InChIKey is CKYIKTREHSLSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO7/c26-19-10-22-21(33-12-34-22)8-15(19)7-18-17-9-16(5-6-20(17)27-23(18)25(30)31)32-11-13-1-3-14(4-2-13)24(28)29/h1-6,8-10,27H,7,11-12H2,(H,28,29)(H,30,31).

What are the key properties of 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid?

5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 479.87 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70101051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).