propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate

C28H30N6O3S — CID 59426004

IUPACpropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)CCc4nncn4C)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-18(2)37-28(35)31-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)38(36)14-13-26-32-30-17-33(26)3/h7-12,15,17-18,21H,4-6,13-14H2,1-3H3,(H,31,35)
InChIKeyJUSPCHKSYSNXEX-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.34
Rot. Bonds8

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

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate (PubChem CID 59426004) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate
PubChem CID59426004
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)CCc4nncn4C)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-18(2)37-28(35)31-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)38(36)14-13-26-32-30-17-33(26)3/h7-12,15,17-18,21H,4-6,13-14H2,1-3H3,(H,31,35)
InChIKeyJUSPCHKSYSNXEX-UHFFFAOYSA-N
XLogP5.34
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate (CID 59426004) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)CCc4nncn4C)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate?
The InChIKey is JUSPCHKSYSNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18(2)37-28(35)31-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)38(36)14-13-26-32-30-17-33(26)3/h7-12,15,17-18,21H,4-6,13-14H2,1-3H3,(H,31,35).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate has a molecular weight of 530.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfinyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).