2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid

C31H33N3O6 — CID 129188430

About 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid

2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 129188430) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid
• PubChem CID: 129188430
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid
• SMILES: O=C(O)C1c2ccccc2CC1Nc1cccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C31H33N3O6/c35-26-12-10-23(24-11-13-28(37)34-30(24)26)27(36)18-32-14-3-4-15-40-21-8-5-7-20(17-21)33-25-16-19-6-1-2-9-22(19)29(25)31(38)39/h1-2,5-13,17,25,27,29,32-33,35-36H,3-4,14-16,18H2,(H,34,37)(H,38,39)/t25?,27-,29?/m0/s1
• InChIKey: DTRXFUPOYLMMTI-HJZFWRQVSA-N
• XLogP: 3.92
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid?

The IUPAC name of 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 129188430) is 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid.

What is the SMILES notation for 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid?

The canonical SMILES for 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid is O=C(O)C1c2ccccc2CC1Nc1cccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid?

The InChIKey is DTRXFUPOYLMMTI-HJZFWRQVSA-N. The full InChI is InChI=1S/C31H33N3O6/c35-26-12-10-23(24-11-13-28(37)34-30(24)26)27(36)18-32-14-3-4-15-40-21-8-5-7-20(17-21)33-25-16-19-6-1-2-9-22(19)29(25)31(38)39/h1-2,5-13,17,25,27,29,32-33,35-36H,3-4,14-16,18H2,(H,34,37)(H,38,39)/t25?,27-,29?/m0/s1.

What are the key properties of 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid?

2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 543.62 g/mol, XLogP of 3.92, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]anilino]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 129188430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).