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

C31H39N5O2 — CID 70798051

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

1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 70798051) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 70798051
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCCN4CCOCC4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C31H39N5O2/c1-22(2)33-31(37)34-25-12-10-24(11-13-25)30-28(21-32)27-14-9-23(20-29(27)36(30)26-7-5-8-26)6-3-4-15-35-16-18-38-19-17-35/h9-14,20,22,26H,3-8,15-19H2,1-2H3,(H2,33,34,37)
• InChIKey: YEANXODXVXAVRT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea (CID 70798051) is 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCCN4CCOCC4)cc3n2C2CCC2)cc1.

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

The InChIKey is YEANXODXVXAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-22(2)33-31(37)34-25-12-10-24(11-13-25)30-28(21-32)27-14-9-23(20-29(27)36(30)26-7-5-8-26)6-3-4-15-35-16-18-38-19-17-35/h9-14,20,22,26H,3-8,15-19H2,1-2H3,(H2,33,34,37).

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

1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 513.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-(4-morpholin-4-ylbutyl)indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70798051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).