3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol

C27H42N4O — CID 91002928

IUPAC3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol
SMILESCC.CC.CCCCc1nn(C)c2ccccc12.Cn1nc(CCCO)c2ccccc21
InChIInChI=1S/C12H16N2.C11H14N2O.2C2H6/c1-3-4-8-11-10-7-5-6-9-12(10)14(2)13-11;1-13-11-7-3-2-5-9(11)10(12-13)6-4-8-14;2*1-2/h5-7,9H,3-4,8H2,1-2H3;2-3,5,7,14H,4,6,8H2,1H3;2*1-2H3
InChIKeyRJHQDONAILCOMU-UHFFFAOYSA-N
MW438.66 g/mol
LogP6.47
Rot. Bonds6

About 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol

3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol (PubChem CID 91002928) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol
PubChem CID91002928
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC Name3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol
SMILESCC.CC.CCCCc1nn(C)c2ccccc12.Cn1nc(CCCO)c2ccccc21
InChIInChI=1S/C12H16N2.C11H14N2O.2C2H6/c1-3-4-8-11-10-7-5-6-9-12(10)14(2)13-11;1-13-11-7-3-2-5-9(11)10(12-13)6-4-8-14;2*1-2/h5-7,9H,3-4,8H2,1-2H3;2-3,5,7,14H,4,6,8H2,1H3;2*1-2H3
InChIKeyRJHQDONAILCOMU-UHFFFAOYSA-N
XLogP6.47
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429
N-[(1-methylindazol-3-yl)methyl]hexan-1-amine
CID 62997880
2-ethyl-2-[(1-methylindazol-3-yl)methyl]propane-1,3-diol
CID 79450032
N-ethyl-1-(1-methylindazol-3-yl)heptan-2-amine
CID 105001147
N-methyl-N-[(1-methylindazol-3-yl)methyl]hydroxylamine
CID 82604100
3-(hydroxymethyl)-1-methylcinnolin-4-one
CID 146273562
4-methyl-3-[(1-methylindazol-3-yl)methylamino]pentan-1-ol
CID 103701006
2-ethyl-2-[(1-methylindazol-3-yl)methylamino]propane-1,3-diol
CID 103880578
2-(1-methylindazol-3-yl)acetamide
CID 67465474
(2R)-2-[(1-methylindazol-3-yl)methylamino]propanoic acid
CID 83195291
3-pentyl-1-pyridin-4-ylindazole
CID 67816303
3-(aminomethyl)-1-(1-methylindazol-3-yl)hexan-2-one
CID 116574544

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol?
The IUPAC name of 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol (CID 91002928) is 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol.
What is the SMILES notation for 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol?
The canonical SMILES for 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol is CC.CC.CCCCc1nn(C)c2ccccc12.Cn1nc(CCCO)c2ccccc21.
What is the InChIKey of 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol?
The InChIKey is RJHQDONAILCOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H14N2O.2C2H6/c1-3-4-8-11-10-7-5-6-9-12(10)14(2)13-11;1-13-11-7-3-2-5-9(11)10(12-13)6-4-8-14;2*1-2/h5-7,9H,3-4,8H2,1-2H3;2-3,5,7,14H,4,6,8H2,1H3;2*1-2H3.
What are the key properties of 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol?
3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol has a molecular weight of 438.66 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methylindazole;ethane;3-(1-methylindazol-3-yl)propan-1-ol is sourced from PubChem (CID 91002928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).