2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid

C31H31NO7 — CID 10119223

About 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid

2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid (PubChem CID 10119223) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
• PubChem CID: 10119223
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
• SMILES: CCOC(=O)c1c(-c2ccc(OCC3CC3)cc2)c2cc(OCC(=O)O)ccc2n1Cc1cccc(OC)c1
• InChI: InChI=1S/C31H31NO7/c1-3-37-31(35)30-29(22-9-11-23(12-10-22)38-18-20-7-8-20)26-16-25(39-19-28(33)34)13-14-27(26)32(30)17-21-5-4-6-24(15-21)36-2/h4-6,9-16,20H,3,7-8,17-19H2,1-2H3,(H,33,34)
• InChIKey: LLCOIGFBYKOZRB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid?

The IUPAC name of 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid (CID 10119223) is 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid?

The canonical SMILES for 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid is CCOC(=O)c1c(-c2ccc(OCC3CC3)cc2)c2cc(OCC(=O)O)ccc2n1Cc1cccc(OC)c1.

What is the InChIKey of 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid?

The InChIKey is LLCOIGFBYKOZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-3-37-31(35)30-29(22-9-11-23(12-10-22)38-18-20-7-8-20)26-16-25(39-19-28(33)34)13-14-27(26)32(30)17-21-5-4-6-24(15-21)36-2/h4-6,9-16,20H,3,7-8,17-19H2,1-2H3,(H,33,34).

What are the key properties of 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid?

2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid has a molecular weight of 529.59 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 10119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).