5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H26FN7O4 — CID 163290146

About 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 163290146) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163290146
• Molecular Formula: C27H26FN7O4
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H26FN7O4/c1-39-24-18(20(28)21(29)19-22(24)35(15-3-4-15)11-16(23(19)36)26(37)38)13-2-5-17-12(8-13)6-7-34(17)10-14-9-32-27(31)33-25(14)30/h2,5,8-9,11,15H,3-4,6-7,10,29H2,1H3,(H,37,38)(H4,30,31,32,33)
• InChIKey: ZKDJNNAQQYGDRE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 175.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 163290146) is 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZKDJNNAQQYGDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4/c1-39-24-18(20(28)21(29)19-22(24)35(15-3-4-15)11-16(23(19)36)26(37)38)13-2-5-17-12(8-13)6-7-34(17)10-14-9-32-27(31)33-25(14)30/h2,5,8-9,11,15H,3-4,6-7,10,29H2,1H3,(H,37,38)(H4,30,31,32,33).

What are the key properties of 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 531.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163290146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).