1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid

C50H83N3O4 — CID 150614027

IUPAC1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid
SMILESCC(C)(C)CCCCCCCCCCCOCn1nc(-c2cc3ccc(C(=O)O)cc3n2COCCCCCCCCCCCC(C)(C)C)c2c1CC(C)(C)CC2
InChIInChI=1S/C50H83N3O4/c1-48(2,3)30-23-19-15-11-9-13-17-21-25-33-56-38-52-43-36-41(47(54)55)28-27-40(43)35-44(52)46-42-29-32-50(7,8)37-45(42)53(51-46)39-57-34-26-22-18-14-10-12-16-20-24-31-49(4,5)6/h27-28,35-36H,9-26,29-34,37-39H2,1-8H3,(H,54,55)
InChIKeyIUMUWXOFYKPZMW-UHFFFAOYSA-N
MW790.23 g/mol
LogP14.56
Rot. Bonds28

About 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid

1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid (PubChem CID 150614027) has the molecular formula C50H83N3O4 and a molecular weight of 790.23 g/mol. Its IUPAC name is 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid
PubChem CID150614027
Molecular FormulaC50H83N3O4
Molecular Weight790.23 g/mol
Exact Mass789.64
IUPAC Name1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid
SMILESCC(C)(C)CCCCCCCCCCCOCn1nc(-c2cc3ccc(C(=O)O)cc3n2COCCCCCCCCCCCC(C)(C)C)c2c1CC(C)(C)CC2
InChIInChI=1S/C50H83N3O4/c1-48(2,3)30-23-19-15-11-9-13-17-21-25-33-56-38-52-43-36-41(47(54)55)28-27-40(43)35-44(52)46-42-29-32-50(7,8)37-45(42)53(51-46)39-57-34-26-22-18-14-10-12-16-20-24-31-49(4,5)6/h27-28,35-36H,9-26,29-34,37-39H2,1-8H3,(H,54,55)
InChIKeyIUMUWXOFYKPZMW-UHFFFAOYSA-N
XLogP14.56
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.23
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid?
The IUPAC name of 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid (CID 150614027) is 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid.
What is the SMILES notation for 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid?
The canonical SMILES for 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid is CC(C)(C)CCCCCCCCCCCOCn1nc(-c2cc3ccc(C(=O)O)cc3n2COCCCCCCCCCCCC(C)(C)C)c2c1CC(C)(C)CC2.
What is the InChIKey of 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid?
The InChIKey is IUMUWXOFYKPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H83N3O4/c1-48(2,3)30-23-19-15-11-9-13-17-21-25-33-56-38-52-43-36-41(47(54)55)28-27-40(43)35-44(52)46-42-29-32-50(7,8)37-45(42)53(51-46)39-57-34-26-22-18-14-10-12-16-20-24-31-49(4,5)6/h27-28,35-36H,9-26,29-34,37-39H2,1-8H3,(H,54,55).
What are the key properties of 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid?
1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid has a molecular weight of 790.23 g/mol, XLogP of 14.56, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12,12-dimethyltridecoxymethyl)-2-[1-(12,12-dimethyltridecoxymethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl]indole-6-carboxylic acid is sourced from PubChem (CID 150614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).