propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate

C26H30N6O2 — CID 70825535

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate (PubChem CID 70825535) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate
• PubChem CID: 70825535
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(CCn4cncn4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C26H30N6O2/c1-17(2)34-26(33)30-20-9-7-19(8-10-20)25-24(27)22-11-6-18(12-13-31-16-28-15-29-31)14-23(22)32(25)21-4-3-5-21/h6-11,14-17,21H,3-5,12-13,27H2,1-2H3,(H,30,33)
• InChIKey: YBGQXTXPHGNUFN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.41
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-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate (CID 70825535) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(CCn4cncn4)cc3n2C2CCC2)cc1.

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

The InChIKey is YBGQXTXPHGNUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17(2)34-26(33)30-20-9-7-19(8-10-20)25-24(27)22-11-6-18(12-13-31-16-28-15-29-31)14-23(22)32(25)21-4-3-5-21/h6-11,14-17,21H,3-5,12-13,27H2,1-2H3,(H,30,33).

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

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate has a molecular weight of 458.57 g/mol, XLogP of 5.41, 7 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-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).