(E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine

C30H28FN3O3 — CID 57392295

About (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine

(E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (PubChem CID 57392295) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.

Molecular Properties

• Compound Name: (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
• PubChem CID: 57392295
• Molecular Formula: C30H28FN3O3
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.21
• IUPAC Name: (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
• SMILES: COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCC2)cc1
• InChI: InChI=1S/C30H28FN3O3/c1-35-21-8-5-19(6-9-21)29-27-23-11-10-22(36-2)18-24(23)30(33-37-16-15-34-13-3-4-14-34)28(27)25-17-20(31)7-12-26(25)32-29/h5-12,17-18H,3-4,13-16H2,1-2H3/b33-30+
• InChIKey: NTLGWRSMMMJSQQ-KKYHWDRJSA-N
• XLogP: 5.90
• TPSA: 56.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?

The IUPAC name of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (CID 57392295) is (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.

What is the SMILES notation for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?

The canonical SMILES for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCC2)cc1.

What is the InChIKey of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?

The InChIKey is NTLGWRSMMMJSQQ-KKYHWDRJSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-35-21-8-5-19(6-9-21)29-27-23-11-10-22(36-2)18-24(23)30(33-37-16-15-34-13-3-4-14-34)28(27)25-17-20(31)7-12-26(25)32-29/h5-12,17-18H,3-4,13-16H2,1-2H3/b33-30+.

What are the key properties of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?

(E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine has a molecular weight of 497.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is sourced from PubChem (CID 57392295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).