Montelukast

C₃₅H₃₆ClNO₃S — CID 5281040

About Montelukast

Montelukast (PubChem CID 5281040) has the molecular formula C₃₅H₃₆ClNO₃S and a molecular weight of 586.20 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: Montelukast
• PubChem CID: 5281040
• Molecular Formula: C₃₅H₃₆ClNO₃S
• Molecular Weight: 586.20 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
• InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
• XLogP: 8.95
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.20
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Montelukast?

The IUPAC name of Montelukast (CID 5281040) is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for Montelukast?

The canonical SMILES for Montelukast is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of Montelukast?

The InChIKey is UCHDWCPVSPXUMX-TZIWLTJVSA-N. The full InChI is InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1.

What are the key properties of Montelukast?

Montelukast has a molecular weight of 586.20 g/mol, XLogP of 8.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Montelukast is sourced from PubChem (CID 5281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5281040 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1836 — approved-drug record (CC BY-SA 4.0)

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