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

C29H31N3O5 — CID 59425813

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

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425813) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425813
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C29H31N3O5/c1-18(19-5-6-19)36-29(33)31-21-9-7-20(8-10-21)28-26(14-30)25-12-11-23(37-24-15-34-17-35-16-24)13-27(25)32(28)22-3-2-4-22/h7-13,18-19,22,24H,2-6,15-17H2,1H3,(H,31,33)/t18-/m1/s1
• InChIKey: XJEIEKDKLNZPFK-GOSISDBHSA-N
• XLogP: 6.00
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (CID 59425813) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)C1CC1.

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

The InChIKey is XJEIEKDKLNZPFK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18(19-5-6-19)36-29(33)31-21-9-7-20(8-10-21)28-26(14-30)25-12-11-23(37-24-15-34-17-35-16-24)13-27(25)32(28)22-3-2-4-22/h7-13,18-19,22,24H,2-6,15-17H2,1H3,(H,31,33)/t18-/m1/s1.

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

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).