2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid

C49H61N7O6 — CID 145364346

IUPAC2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid
SMILESC=C(O)c1nn(C)c2cc(C)ccc12.CC.CCn1nc(C(C)(C)O)c2cccc(C(C)C)c21.Cc1cccc2c1ccn2CC(=O)O.Cc1cccc2nn(C)c(C(=O)O)c12
InChIInChI=1S/C15H22N2O.C11H12N2O.C11H11NO2.C10H10N2O2.C2H6/c1-6-17-13-11(10(2)3)8-7-9-12(13)14(16-17)15(4,5)18;1-7-4-5-9-10(6-7)13(3)12-11(9)8(2)14;1-8-3-2-4-10-9(8)5-6-12(10)7-11(13)14;1-6-4-3-5-7-8(6)9(10(13)14)12(2)11-7;1-2/h7-10,18H,6H2,1-5H3;4-6,14H,2H2,1,3H3;2-6H,7H2,1H3,(H,13,14);3-5H,1-2H3,(H,13,14);1-2H3
InChIKeyKICOUQIGOSQRFH-UHFFFAOYSA-N
MW844.07 g/mol
LogP10.46
Rot. Bonds7

About 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid

2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid (PubChem CID 145364346) has the molecular formula C49H61N7O6 and a molecular weight of 844.07 g/mol. Its IUPAC name is 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid
PubChem CID145364346
Molecular FormulaC49H61N7O6
Molecular Weight844.07 g/mol
Exact Mass843.47
IUPAC Name2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid
SMILESC=C(O)c1nn(C)c2cc(C)ccc12.CC.CCn1nc(C(C)(C)O)c2cccc(C(C)C)c21.Cc1cccc2c1ccn2CC(=O)O.Cc1cccc2nn(C)c(C(=O)O)c12
InChIInChI=1S/C15H22N2O.C11H12N2O.C11H11NO2.C10H10N2O2.C2H6/c1-6-17-13-11(10(2)3)8-7-9-12(13)14(16-17)15(4,5)18;1-7-4-5-9-10(6-7)13(3)12-11(9)8(2)14;1-8-3-2-4-10-9(8)5-6-12(10)7-11(13)14;1-6-4-3-5-7-8(6)9(10(13)14)12(2)11-7;1-2/h7-10,18H,6H2,1-5H3;4-6,14H,2H2,1,3H3;2-6H,7H2,1H3,(H,13,14);3-5H,1-2H3,(H,13,14);1-2H3
InChIKeyKICOUQIGOSQRFH-UHFFFAOYSA-N
XLogP10.46
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.07
LogP ≤ 510.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid?
The IUPAC name of 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid (CID 145364346) is 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid.
What is the SMILES notation for 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid?
The canonical SMILES for 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid is C=C(O)c1nn(C)c2cc(C)ccc12.CC.CCn1nc(C(C)(C)O)c2cccc(C(C)C)c21.Cc1cccc2c1ccn2CC(=O)O.Cc1cccc2nn(C)c(C(=O)O)c12.
What is the InChIKey of 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid?
The InChIKey is KICOUQIGOSQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C11H12N2O.C11H11NO2.C10H10N2O2.C2H6/c1-6-17-13-11(10(2)3)8-7-9-12(13)14(16-17)15(4,5)18;1-7-4-5-9-10(6-7)13(3)12-11(9)8(2)14;1-8-3-2-4-10-9(8)5-6-12(10)7-11(13)14;1-6-4-3-5-7-8(6)9(10(13)14)12(2)11-7;1-2/h7-10,18H,6H2,1-5H3;4-6,14H,2H2,1,3H3;2-6H,7H2,1H3,(H,13,14);3-5H,1-2H3,(H,13,14);1-2H3.
What are the key properties of 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid?
2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid has a molecular weight of 844.07 g/mol, XLogP of 10.46, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylindazole-3-carboxylic acid;1-(1,6-dimethylindazol-3-yl)ethenol;ethane;2-(1-ethyl-7-propan-2-ylindazol-3-yl)propan-2-ol;2-(4-methylindol-1-yl)acetic acid is sourced from PubChem (CID 145364346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).