(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C39H38ClN3O5 — CID 23985926

About (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23985926) has the molecular formula C39H38ClN3O5 and a molecular weight of 664.20 g/mol. Its IUPAC name is (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23985926
• Molecular Formula: C39H38ClN3O5
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.25
• IUPAC Name: (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C39H38ClN3O5/c1-27(9-7-16-36(45)41(21-22-44)25-28-10-3-2-4-11-28)39(48)33-24-31(40)18-19-35(33)42(38(39)47)26-29-12-8-14-32(23-29)43-34-15-6-5-13-30(34)17-20-37(43)46/h2-15,18-19,23-24,27,44,48H,16-17,20-22,25-26H2,1H3/b9-7+/t27-,39+/m1/s1
• InChIKey: DVBHGWGNWOLGIC-SZAWTQPRSA-N
• XLogP: 6.29
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23985926) is (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

What is the SMILES notation for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The canonical SMILES for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(Cl)cc21.

What is the InChIKey of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The InChIKey is DVBHGWGNWOLGIC-SZAWTQPRSA-N. The full InChI is InChI=1S/C39H38ClN3O5/c1-27(9-7-16-36(45)41(21-22-44)25-28-10-3-2-4-11-28)39(48)33-24-31(40)18-19-35(33)42(38(39)47)26-29-12-8-14-32(23-29)43-34-15-6-5-13-30(34)17-20-37(43)46/h2-15,18-19,23-24,27,44,48H,16-17,20-22,25-26H2,1H3/b9-7+/t27-,39+/m1/s1.

What are the key properties of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 664.20 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23985926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).