2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate

C31H26ClFN6O4 — CID 42610933

About 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate (PubChem CID 42610933) has the molecular formula C31H26ClFN6O4 and a molecular weight of 601.04 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
• PubChem CID: 42610933
• Molecular Formula: C31H26ClFN6O4
• Molecular Weight: 601.04 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
• SMILES: Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4cccnc4nc3Cl)c2cc1F
• InChI: InChI=1S/C31H26ClFN6O4/c1-17-13-21-24(15-22(17)33)38(16-19-14-18-7-6-10-34-28(18)36-27(19)32)26(30(41)43-12-11-37(2)3)25(21)39-29(40)20-8-4-5-9-23(20)35-31(39)42/h4-10,13-15H,11-12,16H2,1-3H3,(H,35,42)
• InChIKey: UHSFKBNALRKWOT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.04
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate (CID 42610933) is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate is Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4cccnc4nc3Cl)c2cc1F.

What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?

The InChIKey is UHSFKBNALRKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN6O4/c1-17-13-21-24(15-22(17)33)38(16-19-14-18-7-6-10-34-28(18)36-27(19)32)26(30(41)43-12-11-37(2)3)25(21)39-29(40)20-8-4-5-9-23(20)35-31(39)42/h4-10,13-15H,11-12,16H2,1-3H3,(H,35,42).

What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?

2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate has a molecular weight of 601.04 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate is sourced from PubChem (CID 42610933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).