1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate

C32H31N3O5 — CID 59430594

About 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate

1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59430594) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59430594
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC4COCO4)cc3n2C2CCC2)cc1)c1ccccc1
• InChI: InChI=1S/C32H31N3O5/c1-21(22-6-3-2-4-7-22)40-32(36)34-24-12-10-23(11-13-24)31-29(17-33)28-15-14-26(38-19-27-18-37-20-39-27)16-30(28)35(31)25-8-5-9-25/h2-4,6-7,10-16,21,25,27H,5,8-9,18-20H2,1H3,(H,34,36)
• InChIKey: WMXLYHVJLRBURY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 59430594) is 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC4COCO4)cc3n2C2CCC2)cc1)c1ccccc1.

What is the InChIKey of 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is WMXLYHVJLRBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-21(22-6-3-2-4-7-22)40-32(36)34-24-12-10-23(11-13-24)31-29(17-33)28-15-14-26(38-19-27-18-37-20-39-27)16-30(28)35(31)25-8-5-9-25/h2-4,6-7,10-16,21,25,27H,5,8-9,18-20H2,1H3,(H,34,36).

What are the key properties of 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?

1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).