4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C31H31N3O4 — CID 144508888

About 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 144508888) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
• PubChem CID: 144508888
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
• SMILES: CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(NC3=CC=CC(C)C3)cc2)c1
• InChI: InChI=1S/C31H31N3O4/c1-3-37-26-9-5-7-22(19-26)30-27-20-29(31(35)36)34(28(27)14-15-32-30)16-17-38-25-12-10-23(11-13-25)33-24-8-4-6-21(2)18-24/h4-15,19-21,33H,3,16-18H2,1-2H3,(H,35,36)
• InChIKey: LYTNNSIBRGNDPO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?

The IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 144508888) is 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?

The canonical SMILES for 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(NC3=CC=CC(C)C3)cc2)c1.

What is the InChIKey of 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?

The InChIKey is LYTNNSIBRGNDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-37-26-9-5-7-22(19-26)30-27-20-29(31(35)36)34(28(27)14-15-32-30)16-17-38-25-12-10-23(11-13-25)33-24-8-4-6-21(2)18-24/h4-15,19-21,33H,3,16-18H2,1-2H3,(H,35,36).

What are the key properties of 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?

4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 509.61 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 144508888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).