(5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C37H42N4O3S — CID 50862945

About (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50862945) has the molecular formula C37H42N4O3S and a molecular weight of 622.84 g/mol. Its IUPAC name is (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50862945
• Molecular Formula: C37H42N4O3S
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.30
• IUPAC Name: (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C37H42N4O3S/c1-7-17-41-32-21-33(44-6)26(19-30(32)24(2)22-37(41,3)4)20-34-35(42)40(18-16-25-23-38-31-11-9-8-10-29(25)31)36(45-34)39-27-12-14-28(43-5)15-13-27/h8-15,19-21,23-24,38H,7,16-18,22H2,1-6H3/b34-20+,39-36-
• InChIKey: XMDFRCMEJSGZKR-KTTCQSKFSA-N
• XLogP: 8.53
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50862945) is (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XMDFRCMEJSGZKR-KTTCQSKFSA-N. The full InChI is InChI=1S/C37H42N4O3S/c1-7-17-41-32-21-33(44-6)26(19-30(32)24(2)22-37(41,3)4)20-34-35(42)40(18-16-25-23-38-31-11-9-8-10-29(25)31)36(45-34)39-27-12-14-28(43-5)15-13-27/h8-15,19-21,23-24,38H,7,16-18,22H2,1-6H3/b34-20+,39-36-.

What are the key properties of (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 622.84 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).