1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

C29H35N3O5 — CID 70826222

About 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 70826222) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 70826222
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)C1CCC1
• InChI: InChI=1S/C29H35N3O5/c1-18(19-4-2-5-19)36-29(33)31-21-10-8-20(9-11-21)28-27(30)25-13-12-23(37-24-15-34-17-35-16-24)14-26(25)32(28)22-6-3-7-22/h8-14,18-19,22,24H,2-7,15-17,30H2,1H3,(H,31,33)
• InChIKey: IGMOROXIZUNREX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (CID 70826222) is 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)C1CCC1.

What is the InChIKey of 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is IGMOROXIZUNREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18(19-4-2-5-19)36-29(33)31-21-10-8-20(9-11-21)28-27(30)25-13-12-23(37-24-15-34-17-35-16-24)14-26(25)32(28)22-6-3-7-22/h8-14,18-19,22,24H,2-7,15-17,30H2,1H3,(H,31,33).

What are the key properties of 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).