1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

C28H29N5O3 — CID 59430625

About 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 59430625) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 59430625
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4ncco4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C28H29N5O3/c1-18(2)31-28(34)32-20-8-6-19(7-9-20)27-24(17-29)23-11-10-22(35-14-12-26-30-13-15-36-26)16-25(23)33(27)21-4-3-5-21/h6-11,13,15-16,18,21H,3-5,12,14H2,1-2H3,(H2,31,32,34)
• InChIKey: XENMBNPXFDEBRA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 105.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (CID 59430625) is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4ncco4)cc3n2C2CCC2)cc1.

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

The InChIKey is XENMBNPXFDEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-18(2)31-28(34)32-20-8-6-19(7-9-20)27-24(17-29)23-11-10-22(35-14-12-26-30-13-15-36-26)16-25(23)33(27)21-4-3-5-21/h6-11,13,15-16,18,21H,3-5,12,14H2,1-2H3,(H2,31,32,34).

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

1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 483.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 59430625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).