ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid

C30H32F2N6O7S — CID 175760939

About ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid

ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid (PubChem CID 175760939) has the molecular formula C30H32F2N6O7S and a molecular weight of 658.68 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid
• PubChem CID: 175760939
• Molecular Formula: C30H32F2N6O7S
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.20
• IUPAC Name: ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(F)c(-c3ccc4c(c3)CCN4Cc3cnc(N)nc3N)c(F)cc2c1=O.O=S(=O)(O)CCO
• InChI: InChI=1S/C28H26F2N6O3.C2H6O4S/c1-2-39-27(38)19-13-36(17-4-5-17)24-18(25(19)37)10-20(29)22(23(24)30)15-3-6-21-14(9-15)7-8-35(21)12-16-11-33-28(32)34-26(16)31;3-1-2-7(4,5)6/h3,6,9-11,13,17H,2,4-5,7-8,12H2,1H3,(H4,31,32,33,34);3H,1-2H2,(H,4,5,6)
• InChIKey: QZNBNWOYMXYBGH-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 203.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid?

The IUPAC name of ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid (CID 175760939) is ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid.

What is the SMILES notation for ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid?

The canonical SMILES for ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid is CCOC(=O)c1cn(C2CC2)c2c(F)c(-c3ccc4c(c3)CCN4Cc3cnc(N)nc3N)c(F)cc2c1=O.O=S(=O)(O)CCO.

What is the InChIKey of ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid?

The InChIKey is QZNBNWOYMXYBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3.C2H6O4S/c1-2-39-27(38)19-13-36(17-4-5-17)24-18(25(19)37)10-20(29)22(23(24)30)15-3-6-21-14(9-15)7-8-35(21)12-16-11-33-28(32)34-26(16)31;3-1-2-7(4,5)6/h3,6,9-11,13,17H,2,4-5,7-8,12H2,1H3,(H4,31,32,33,34);3H,1-2H2,(H,4,5,6).

What are the key properties of ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid?

ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid has a molecular weight of 658.68 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 175760939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).