5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid

C23H20F2N4O3 — CID 24753289

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C23H20F2N4O3/c24-17-19(26)16-21(29(12-5-6-12)10-14(22(16)30)23(31)32)18(25)20(17)27-8-7-11-9-28-15-4-2-1-3-13(11)15/h1-4,9-10,12,27-28H,5-8,26H2,(H,31,32)
InChIKeyWRRBRLUZIULMCZ-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.03
Rot. Bonds6

About 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24753289) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid
PubChem CID24753289
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C23H20F2N4O3/c24-17-19(26)16-21(29(12-5-6-12)10-14(22(16)30)23(31)32)18(25)20(17)27-8-7-11-9-28-15-4-2-1-3-13(11)15/h1-4,9-10,12,27-28H,5-8,26H2,(H,31,32)
InChIKeyWRRBRLUZIULMCZ-UHFFFAOYSA-N
XLogP4.03
TPSA113.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 24753289) is 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WRRBRLUZIULMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-17-19(26)16-21(29(12-5-6-12)10-14(22(16)30)23(31)32)18(25)20(17)27-8-7-11-9-28-15-4-2-1-3-13(11)15/h1-4,9-10,12,27-28H,5-8,26H2,(H,31,32).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 438.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(1H-indol-3-yl)ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24753289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).