1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate

C29H30N6O4S — CID 59425404

About 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate (PubChem CID 59425404) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate
• PubChem CID: 59425404
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4cncn4)cc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C29H30N6O4S/c1-19(20-5-6-20)39-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(15-27(25)35(28)23-3-2-4-23)40(37,38)14-13-34-18-31-17-32-34/h7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36)
• InChIKey: VMOBEQSVEZBXPP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate (CID 59425404) is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.

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

The InChIKey is VMOBEQSVEZBXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-19(20-5-6-20)39-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(15-27(25)35(28)23-3-2-4-23)40(37,38)14-13-34-18-31-17-32-34/h7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36).

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

1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate has a molecular weight of 558.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).