propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate

C29H35N5O3 — CID 70825578

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 70825578) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate
• PubChem CID: 70825578
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate
• SMILES: CCn1ccnc1CCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C29H35N5O3/c1-4-33-16-15-31-26(33)14-17-36-23-12-13-24-25(18-23)34(22-6-5-7-22)28(27(24)30)20-8-10-21(11-9-20)32-29(35)37-19(2)3/h8-13,15-16,18-19,22H,4-7,14,17,30H2,1-3H3,(H,32,35)
• InChIKey: GBXSQXCRTUHYGR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate (CID 70825578) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate is CCn1ccnc1CCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.

What is the InChIKey of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate?

The InChIKey is GBXSQXCRTUHYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-4-33-16-15-31-26(33)14-17-36-23-12-13-24-25(18-23)34(22-6-5-7-22)28(27(24)30)20-8-10-21(11-9-20)32-29(35)37-19(2)3/h8-13,15-16,18-19,22H,4-7,14,17,30H2,1-3H3,(H,32,35).

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

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-ethylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).