1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea

C28H34N6O2 — CID 143509758

About 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 143509758) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 143509758
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CN/C(=C\N)CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C28H34N6O2/c1-18(2)32-28(35)33-20-9-7-19(8-10-20)27-25(17-30)24-12-11-23(36-14-13-21(16-29)31-3)15-26(24)34(27)22-5-4-6-22/h7-12,15-16,18,22,31H,4-6,13-14,29H2,1-3H3,(H2,32,33,35)/b21-16-
• InChIKey: UBSBWSSEIYNUCH-PGMHBOJBSA-N
• XLogP: 5.22
• TPSA: 117.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea (CID 143509758) is 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea is CN/C(=C\N)CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1.

What is the InChIKey of 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is UBSBWSSEIYNUCH-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-18(2)32-28(35)33-20-9-7-19(8-10-20)27-25(17-30)24-12-11-23(36-14-13-21(16-29)31-3)15-26(24)34(27)22-5-4-6-22/h7-12,15-16,18,22,31H,4-6,13-14,29H2,1-3H3,(H2,32,33,35)/b21-16-.

What are the key properties of 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea?

1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 486.62 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 143509758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).