4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide

C33H29FN5O4+ — CID 167713157

About 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide

4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide (PubChem CID 167713157) has the molecular formula C33H29FN5O4+ and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide
• PubChem CID: 167713157
• Molecular Formula: C33H29FN5O4+
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.22
• IUPAC Name: 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide
• SMILES: COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCC[n+]1ccc(-c2ccc(C(N)=O)cc2)cc1
• InChI: InChI=1S/C33H28FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-11,13-14,16-19,38H,3,12,15H2,1-2H3,(H-,35,40)/p+1
• InChIKey: POTTXTFQFDHPPH-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide?

The IUPAC name of 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide (CID 167713157) is 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide.

What is the SMILES notation for 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide?

The canonical SMILES for 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCC[n+]1ccc(-c2ccc(C(N)=O)cc2)cc1.

What is the InChIKey of 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide?

The InChIKey is POTTXTFQFDHPPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-11,13-14,16-19,38H,3,12,15H2,1-2H3,(H-,35,40)/p+1.

What are the key properties of 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide?

4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide has a molecular weight of 578.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]pyridin-1-ium-4-yl]benzamide is sourced from PubChem (CID 167713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).