1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea

C28H24N4O3 — CID 23646864

About 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 23646864) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea
• PubChem CID: 23646864
• Molecular Formula: C28H24N4O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.18
• IUPAC Name: 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
• InChI: InChI=1S/C28H24N4O3/c1-35-26-11-3-2-10-24(26)32-28(34)30-16-18-6-4-7-19(14-18)21-8-5-9-22(27(21)33)25-15-20-17-29-13-12-23(20)31-25/h2-15,17,31,33H,16H2,1H3,(H2,30,32,34)
• InChIKey: NREOEKFJBTUEOL-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea (CID 23646864) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1.

What is the InChIKey of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea?

The InChIKey is NREOEKFJBTUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-35-26-11-3-2-10-24(26)32-28(34)30-16-18-6-4-7-19(14-18)21-8-5-9-22(27(21)33)25-15-20-17-29-13-12-23(20)31-25/h2-15,17,31,33H,16H2,1H3,(H2,30,32,34).

What are the key properties of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea?

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 464.53 g/mol, XLogP of 5.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 23646864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).