propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate

C29H33N5O3 — CID 59424965

About propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate (PubChem CID 59424965) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate
• PubChem CID: 59424965
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCN(C)CC4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C29H33N5O3/c1-19(2)37-29(36)31-22-10-7-20(8-11-22)27-25(18-30)24-12-9-21(17-26(24)34(27)23-5-4-6-23)28(35)33-15-13-32(3)14-16-33/h7-12,17,19,23H,4-6,13-16H2,1-3H3,(H,31,36)
• InChIKey: ZDBYFJZTQBLCKL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 90.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate (CID 59424965) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCN(C)CC4)cc3n2C2CCC2)cc1.

What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate?

The InChIKey is ZDBYFJZTQBLCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19(2)37-29(36)31-22-10-7-20(8-11-22)27-25(18-30)24-12-9-21(17-26(24)34(27)23-5-4-6-23)28(35)33-15-13-32(3)14-16-33/h7-12,17,19,23H,4-6,13-16H2,1-3H3,(H,31,36).

What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate has a molecular weight of 499.62 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).