3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol

C38H53ClN4O2S — CID 144800778

About 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol (PubChem CID 144800778) has the molecular formula C38H53ClN4O2S and a molecular weight of 665.39 g/mol. Its IUPAC name is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol.

Molecular Properties

• Compound Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol
• PubChem CID: 144800778
• Molecular Formula: C38H53ClN4O2S
• Molecular Weight: 665.39 g/mol
• Exact Mass: 664.36
• IUPAC Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol
• SMILES: C=C/C(S)=C\CC.CC.CCn1nc(C)c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C)n(CCC(N)=O)c23)c1C
• InChI: InChI=1S/C30H37ClN4O2.C6H10S.C2H6/c1-7-35-22(6)28(20(4)33-35)26-11-8-10-25-24(21(5)34(30(25)26)14-13-27(32)36)12-9-15-37-23-16-18(2)29(31)19(3)17-23;1-3-5-6(7)4-2;1-2/h8,10-11,16-17H,7,9,12-15H2,1-6H3,(H2,32,36);4-5,7H,2-3H2,1H3;1-2H3/b;6-5+
• InChIKey: ZWKNTSDIXIQGFO-AUNBPGBOSA-N
• XLogP: 10.03
• TPSA: 75.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.39
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol?

The IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol (CID 144800778) is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol.

What is the SMILES notation for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol?

The canonical SMILES for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol is C=C/C(S)=C\CC.CC.CCn1nc(C)c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C)n(CCC(N)=O)c23)c1C.

What is the InChIKey of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol?

The InChIKey is ZWKNTSDIXIQGFO-AUNBPGBOSA-N. The full InChI is InChI=1S/C30H37ClN4O2.C6H10S.C2H6/c1-7-35-22(6)28(20(4)33-35)26-11-8-10-25-24(21(5)34(30(25)26)14-13-27(32)36)12-9-15-37-23-16-18(2)29(31)19(3)17-23;1-3-5-6(7)4-2;1-2/h8,10-11,16-17H,7,9,12-15H2,1-6H3,(H2,32,36);4-5,7H,2-3H2,1H3;1-2H3/b;6-5+;.

What are the key properties of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol?

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol has a molecular weight of 665.39 g/mol, XLogP of 10.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]propanamide;ethane;(3E)-hexa-1,3-diene-3-thiol is sourced from PubChem (CID 144800778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).