propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate

C26H27ClN2O3 — CID 89344417

About propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate (PubChem CID 89344417) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate
• PubChem CID: 89344417
• Molecular Formula: C26H27ClN2O3
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.17
• IUPAC Name: propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate
• SMILES: C#Cc1c(-c2ccc(NC(=O)OC(C)C)cc2)n(C2CCC2)c2ccc(OCCCl)cc12
• InChI: InChI=1S/C26H27ClN2O3/c1-4-22-23-16-21(31-15-14-27)12-13-24(23)29(20-6-5-7-20)25(22)18-8-10-19(11-9-18)28-26(30)32-17(2)3/h1,8-13,16-17,20H,5-7,14-15H2,2-3H3,(H,28,30)
• InChIKey: RZMLIYHNNPHCNH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate (CID 89344417) is propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate is C#Cc1c(-c2ccc(NC(=O)OC(C)C)cc2)n(C2CCC2)c2ccc(OCCCl)cc12.

What is the InChIKey of propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate?

The InChIKey is RZMLIYHNNPHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-4-22-23-16-21(31-15-14-27)12-13-24(23)29(20-6-5-7-20)25(22)18-8-10-19(11-9-18)28-26(30)32-17(2)3/h1,8-13,16-17,20H,5-7,14-15H2,2-3H3,(H,28,30).

What are the key properties of propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate has a molecular weight of 450.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-(2-chloroethoxy)-1-cyclobutyl-3-ethynylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 89344417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).