[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate

C29H27N5O3S — CID 59424992

About [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 59424992) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate
• PubChem CID: 59424992
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate
• SMILES: CSc1nccc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CC4)c3c2)n1
• InChI: InChI=1S/C29H27N5O3S/c1-17(18-3-4-18)36-29(35)32-20-7-5-19(6-8-20)27-24(16-30)23-12-11-22(15-25(23)34(27)21-9-10-21)37-26-13-14-31-28(33-26)38-2/h5-8,11-15,17-18,21H,3-4,9-10H2,1-2H3,(H,32,35)/t17-/m1/s1
• InChIKey: LKLKUZGNXVIYKU-QGZVFWFLSA-N
• XLogP: 7.17
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate?

The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate (CID 59424992) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate?

The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate is CSc1nccc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CC4)c3c2)n1.

What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate?

The InChIKey is LKLKUZGNXVIYKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-17(18-3-4-18)36-29(35)32-20-7-5-19(6-8-20)27-24(16-30)23-12-11-22(15-25(23)34(27)21-9-10-21)37-26-13-14-31-28(33-26)38-2/h5-8,11-15,17-18,21H,3-4,9-10H2,1-2H3,(H,32,35)/t17-/m1/s1.

What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate?

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 525.63 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-methylsulfanylpyrimidin-4-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59424992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).