6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one

C42H50N6O6 — CID 23929968

About 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one

6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 23929968) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one
• PubChem CID: 23929968
• Molecular Formula: C42H50N6O6
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.38
• IUPAC Name: 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one
• SMILES: C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N3C(=O)C(NCCCCO)Cc4cc(OCC)ccc43)ccc21
• InChI: InChI=1S/C42H50N6O6/c1-4-21-47-39-18-16-32(48-38-19-17-33(54-5-2)24-31(38)25-36(40(48)51)43-20-10-12-23-49)26-35(39)42(53,41(47)52)29(3)13-9-11-22-46-27-37(44-45-46)34(28-50)30-14-7-6-8-15-30/h4,6-9,13-19,24,26-27,29,34,36,43,49-50,53H,1,5,10-12,20-23,25,28H2,2-3H3/b13-9+/t29-,34?,36?,42+/m0/s1
• InChIKey: ILIVVYIUOHLJJE-OVDLPDSGSA-N
• XLogP: 4.76
• TPSA: 153.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one (CID 23929968) is 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N3C(=O)C(NCCCCO)Cc4cc(OCC)ccc43)ccc21.

What is the InChIKey of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one?

The InChIKey is ILIVVYIUOHLJJE-OVDLPDSGSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-4-21-47-39-18-16-32(48-38-19-17-33(54-5-2)24-31(38)25-36(40(48)51)43-20-10-12-23-49)26-35(39)42(53,41(47)52)29(3)13-9-11-22-46-27-37(44-45-46)34(28-50)30-14-7-6-8-15-30/h4,6-9,13-19,24,26-27,29,34,36,43,49-50,53H,1,5,10-12,20-23,25,28H2,2-3H3/b13-9+/t29-,34?,36?,42+/m0/s1.

What are the key properties of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one?

6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 734.90 g/mol, XLogP of 4.76, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23929968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).