1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea

C28H34N4O — CID 143509400

About 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea

1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea (PubChem CID 143509400) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea
• PubChem CID: 143509400
• Molecular Formula: C28H34N4O
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.27
• IUPAC Name: 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea
• SMILES: CCCCCc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C28H34N4O/c1-4-5-6-8-20-11-16-24-25(18-29)27(32(26(24)17-20)23-9-7-10-23)21-12-14-22(15-13-21)31-28(33)30-19(2)3/h11-17,19,23H,4-10H2,1-3H3,(H2,30,31,33)
• InChIKey: ODGCQMJIXZPUAY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
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-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea (CID 143509400) is 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea is CCCCCc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1.

What is the InChIKey of 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea?

The InChIKey is ODGCQMJIXZPUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-4-5-6-8-20-11-16-24-25(18-29)27(32(26(24)17-20)23-9-7-10-23)21-12-14-22(15-13-21)31-28(33)30-19(2)3/h11-17,19,23H,4-10H2,1-3H3,(H2,30,31,33).

What are the key properties of 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea?

1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 442.61 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyano-1-cyclobutyl-6-pentylindol-2-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 143509400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).