1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid

C30H30O7 — CID 10117929

About 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid

1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 10117929) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 10117929
• Molecular Formula: C30H30O7
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: CCCc1ccc2c(c1)C(c1ccc(OC)cc1CCC(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30O7/c1-3-4-17-5-9-22-23(13-17)28(21-10-8-20(35-2)14-18(21)7-12-26(31)32)29(30(33)34)27(22)19-6-11-24-25(15-19)37-16-36-24/h5-6,8-11,13-15,27-29H,3-4,7,12,16H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: YRMUTHDSUDTWQT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 10117929) is 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid is CCCc1ccc2c(c1)C(c1ccc(OC)cc1CCC(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is YRMUTHDSUDTWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-3-4-17-5-9-22-23(13-17)28(21-10-8-20(35-2)14-18(21)7-12-26(31)32)29(30(33)34)27(22)19-6-11-24-25(15-19)37-16-36-24/h5-6,8-11,13-15,27-29H,3-4,7,12,16H2,1-2H3,(H,31,32)(H,33,34).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid?

1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 10117929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).