1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid

C30H21ClFNO5 — CID 21479389

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 21479389) has the molecular formula C30H21ClFNO5 and a molecular weight of 529.95 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid
• PubChem CID: 21479389
• Molecular Formula: C30H21ClFNO5
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.11
• IUPAC Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid
• SMILES: O=C(O)c1c(-c2ccc(F)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C30H21ClFNO5/c31-24-14-27-26(37-17-38-27)12-20(24)15-33-25-11-10-22(36-16-18-4-2-1-3-5-18)13-23(25)28(29(33)30(34)35)19-6-8-21(32)9-7-19/h1-14H,15-17H2,(H,34,35)
• InChIKey: ZPAZNAHQGIVYKN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid (CID 21479389) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid.

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

The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid is O=C(O)c1c(-c2ccc(F)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2.

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

The InChIKey is ZPAZNAHQGIVYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFNO5/c31-24-14-27-26(37-17-38-27)12-20(24)15-33-25-11-10-22(36-16-18-4-2-1-3-5-18)13-23(25)28(29(33)30(34)35)19-6-8-21(32)9-7-19/h1-14H,15-17H2,(H,34,35).

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

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 529.95 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-fluorophenyl)-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 21479389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).