7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone

C40H35ClN8O — CID 159012532

About 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone

7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 159012532) has the molecular formula C40H35ClN8O and a molecular weight of 679.23 g/mol. Its IUPAC name is 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone
• PubChem CID: 159012532
• Molecular Formula: C40H35ClN8O
• Molecular Weight: 679.23 g/mol
• Exact Mass: 678.26
• IUPAC Name: 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1ccc2ccc(-c3cc(Cl)cc4nccnc34)cc21
• InChI: InChI=1S/C23H23N5O.C17H12ClN3/c1-15(29)28-10-6-18(14-28)26-19-12-20(23-21(13-19)24-7-8-25-23)17-4-3-16-5-9-27(2)22(16)11-17;1-21-7-4-11-2-3-12(8-16(11)21)14-9-13(18)10-15-17(14)20-6-5-19-15/h3-5,7-9,11-13,18,26H,6,10,14H2,1-2H3;2-10H,1H3/t18-;/m1./s1
• InChIKey: JSRDXZWUAXFHCN-GMUIIQOCSA-N
• XLogP: 8.26
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.23
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone?

The IUPAC name of 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone (CID 159012532) is 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1ccc2ccc(-c3cc(Cl)cc4nccnc34)cc21.

What is the InChIKey of 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone?

The InChIKey is JSRDXZWUAXFHCN-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H23N5O.C17H12ClN3/c1-15(29)28-10-6-18(14-28)26-19-12-20(23-21(13-19)24-7-8-25-23)17-4-3-16-5-9-27(2)22(16)11-17;1-21-7-4-11-2-3-12(8-16(11)21)14-9-13(18)10-15-17(14)20-6-5-19-15/h3-5,7-9,11-13,18,26H,6,10,14H2,1-2H3;2-10H,1H3/t18-;/m1./s1.

What are the key properties of 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone?

7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 679.23 g/mol, XLogP of 8.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159012532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).