[6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C43H38N4O11 — CID 170857934

About [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 170857934) has the molecular formula C43H38N4O11 and a molecular weight of 786.79 g/mol. Its IUPAC name is [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 170857934
• Molecular Formula: C43H38N4O11
• Molecular Weight: 786.79 g/mol
• Exact Mass: 786.25
• IUPAC Name: [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(C(=O)n3nc(C(=O)c4cc(OC)c(OC)c(OC)c4)c4ccc(OC)c(C#CC)c43)c12
• InChI: InChI=1S/C43H38N4O11/c1-11-13-25-29(51-3)17-15-27-35(39(48)23-19-31(53-5)41(57-9)32(20-23)54-6)44-46(37(25)27)43(50)47-38-26(14-12-2)30(52-4)18-16-28(38)36(45-47)40(49)24-21-33(55-7)42(58-10)34(22-24)56-8/h15-22H,1-10H3
• InChIKey: BBVAJICJPXCFAJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 160.69 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.79
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 170857934) is [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(C(=O)n3nc(C(=O)c4cc(OC)c(OC)c(OC)c4)c4ccc(OC)c(C#CC)c43)c12.

What is the InChIKey of [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is BBVAJICJPXCFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4O11/c1-11-13-25-29(51-3)17-15-27-35(39(48)23-19-31(53-5)41(57-9)32(20-23)54-6)44-46(37(25)27)43(50)47-38-26(14-12-2)30(52-4)18-16-28(38)36(45-47)40(49)24-21-33(55-7)42(58-10)34(22-24)56-8/h15-22H,1-10H3.

What are the key properties of [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

[6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 786.79 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 170857934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).