ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate

C29H22ClF2N3O4 — CID 88914175

About ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate

ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate (PubChem CID 88914175) has the molecular formula C29H22ClF2N3O4 and a molecular weight of 549.96 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate
• PubChem CID: 88914175
• Molecular Formula: C29H22ClF2N3O4
• Molecular Weight: 549.96 g/mol
• Exact Mass: 549.13
• IUPAC Name: ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate
• SMILES: CCOC(=O)C1C(c2cccnc2OC)c2c(cc(F)c3ccoc23)N1Cc1cc(Cl)nc2ccc(F)cc12
• InChI: InChI=1S/C29H22ClF2N3O4/c1-3-38-29(36)26-24(18-5-4-9-33-28(18)37-2)25-22(13-20(32)17-8-10-39-27(17)25)35(26)14-15-11-23(30)34-21-7-6-16(31)12-19(15)21/h4-13,24,26H,3,14H2,1-2H3
• InChIKey: PSYWQRRSGIGSOO-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate?

The IUPAC name of ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate (CID 88914175) is ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate.

What is the SMILES notation for ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate?

The canonical SMILES for ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate is CCOC(=O)C1C(c2cccnc2OC)c2c(cc(F)c3ccoc23)N1Cc1cc(Cl)nc2ccc(F)cc12.

What is the InChIKey of ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate?

The InChIKey is PSYWQRRSGIGSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2N3O4/c1-3-38-29(36)26-24(18-5-4-9-33-28(18)37-2)25-22(13-20(32)17-8-10-39-27(17)25)35(26)14-15-11-23(30)34-21-7-6-16(31)12-19(15)21/h4-13,24,26H,3,14H2,1-2H3.

What are the key properties of ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate?

ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate has a molecular weight of 549.96 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2-chloro-6-fluoroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)-7,8-dihydrofuro[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 88914175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).