propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate

C27H30N6O4S — CID 70825889

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate (PubChem CID 70825889) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate
• PubChem CID: 70825889
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(S(=O)(=O)CCc4ncncn4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C27H30N6O4S/c1-17(2)37-27(34)32-19-8-6-18(7-9-19)26-25(28)22-11-10-21(14-23(22)33(26)20-4-3-5-20)38(35,36)13-12-24-30-15-29-16-31-24/h6-11,14-17,20H,3-5,12-13,28H2,1-2H3,(H,32,34)
• InChIKey: SCAVUSKGDSLBTM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate (CID 70825889) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(S(=O)(=O)CCc4ncncn4)cc3n2C2CCC2)cc1.

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

The InChIKey is SCAVUSKGDSLBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-17(2)37-27(34)32-19-8-6-18(7-9-19)26-25(28)22-11-10-21(14-23(22)33(26)20-4-3-5-20)38(35,36)13-12-24-30-15-29-16-31-24/h6-11,14-17,20H,3-5,12-13,28H2,1-2H3,(H,32,34).

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

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate has a molecular weight of 534.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-(1,3,5-triazin-2-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).