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

C26H28N4O2 — CID 23646853

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

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea (PubChem CID 23646853) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea.

Molecular Properties

• Compound Name: 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea
• PubChem CID: 23646853
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea
• SMILES: CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
• InChI: InChI=1S/C26H28N4O2/c1-2-3-4-12-28-26(32)29-16-18-7-5-8-19(14-18)21-9-6-10-22(25(21)31)24-15-20-17-27-13-11-23(20)30-24/h5-11,13-15,17,30-31H,2-4,12,16H2,1H3,(H2,28,29,32)
• InChIKey: XTAHGKQMINKGEH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-pentylurea?

The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea (CID 23646853) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea.

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

The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea is CCCCCNC(=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-pentylurea?

The InChIKey is XTAHGKQMINKGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-2-3-4-12-28-26(32)29-16-18-7-5-8-19(14-18)21-9-6-10-22(25(21)31)24-15-20-17-27-13-11-23(20)30-24/h5-11,13-15,17,30-31H,2-4,12,16H2,1H3,(H2,28,29,32).

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

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pentylurea has a molecular weight of 428.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 3 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-pentylurea is sourced from PubChem (CID 23646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).