2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate

C30H27ClFN3O3 — CID 58240844

About 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate (PubChem CID 58240844) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate
• PubChem CID: 58240844
• Molecular Formula: C30H27ClFN3O3
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate
• SMILES: Cc1cc2c(C3=CC=CCC3=O)c(C(=O)OCCN(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F
• InChI: InChI=1S/C30H27ClFN3O3/c1-18-14-22-25(16-23(18)32)35(17-20-15-19-8-4-6-10-24(19)33-29(20)31)28(30(37)38-13-12-34(2)3)27(22)21-9-5-7-11-26(21)36/h4-10,14-16H,11-13,17H2,1-3H3
• InChIKey: UQYQLZQOCPCXHN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate (CID 58240844) is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)OCCN(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F.

What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?

The InChIKey is UQYQLZQOCPCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c1-18-14-22-25(16-23(18)32)35(17-20-15-19-8-4-6-10-24(19)33-29(20)31)28(30(37)38-13-12-34(2)3)27(22)21-9-5-7-11-26(21)36/h4-10,14-16H,11-13,17H2,1-3H3.

What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?

2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate is sourced from PubChem (CID 58240844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).