propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C25H21ClN4O4 — CID 54112541

About propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54112541) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 54112541
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4nc5ccccc5nc4Cl)cc3c12
• InChI: InChI=1S/C25H21ClN4O4/c1-13(2)33-25(31)22-16(12-32-3)21-15-10-14(8-9-17(15)28-20(21)11-27-22)34-24-23(26)29-18-6-4-5-7-19(18)30-24/h4-11,13,28H,12H2,1-3H3
• InChIKey: NICLLHVVTAJHFG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54112541) is propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4nc5ccccc5nc4Cl)cc3c12.

What is the InChIKey of propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is NICLLHVVTAJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-13(2)33-25(31)22-16(12-32-3)21-15-10-14(8-9-17(15)28-20(21)11-27-22)34-24-23(26)29-18-6-4-5-7-19(18)30-24/h4-11,13,28H,12H2,1-3H3.

What are the key properties of propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54112541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).