[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate

C30H32N6O3 — CID 59606501

About [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate (PubChem CID 59606501) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
• PubChem CID: 59606501
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCCn4cncn4)ccc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C30H32N6O3/c1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-16-25(38-15-3-14-35-19-32-18-33-35)12-13-28(26)36(29)24-4-2-5-24/h8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37)/t20-/m1/s1
• InChIKey: IJADGDUNRBERBG-HXUWFJFHSA-N
• XLogP: 6.31
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?

The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate (CID 59606501) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCCn4cncn4)ccc3n2C2CCC2)cc1)C1CC1.

What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?

The InChIKey is IJADGDUNRBERBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-16-25(38-15-3-14-35-19-32-18-33-35)12-13-28(26)36(29)24-4-2-5-24/h8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37)/t20-/m1/s1.

What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59606501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).