(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid

C15H16N2O6 — CID 162310578

IUPAC(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O2.C4H4O4/c1-7(2)13-9-6-4-3-5-8(9)10(12-13)11(14)15;5-3(6)1-2-4(7)8/h3-7H,1-2H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUINIQHUPBLUVFQ-WLHGVMLRSA-N
MW320.30 g/mol
LogP2.03
Rot. Bonds4

About (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid

(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid (PubChem CID 162310578) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
PubChem CID162310578
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O2.C4H4O4/c1-7(2)13-9-6-4-3-5-8(9)10(12-13)11(14)15;5-3(6)1-2-4(7)8/h3-7H,1-2H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUINIQHUPBLUVFQ-WLHGVMLRSA-N
XLogP2.03
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-ylindazole-3-carbaldehyde
CID 87676732
(NE)-N-[1-(1-propan-2-ylindazol-3-yl)ethylidene]hydroxylamine
CID 135731507
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazole-3-carboxylic acid
CID 64771668
1-prop-1-ynylindazole-3-carboxylic acid
CID 21478807
1-[4-(1-hydroxyethyl)phenyl]indazole-3-carboxylic acid
CID 56717092
N-[2-(4-aminopiperidin-1-yl)ethyl]-1-propan-2-ylindazole-3-carboxamide;oxalic acid
CID 86751129
N-[1-(2-phenylethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 10834269
N-[2-(4-benzamidopiperidin-1-yl)ethyl]-1-propan-2-ylindazole-3-carboxamide
CID 10717651
oxalic acid;N-[1-(oxan-4-yl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171354359
N-[1-(4-phenylbutyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 11796305
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
N-(piperidin-4-ylmethyl)-1-propan-2-ylindazole-3-carboxamide;vanadium
CID 159657353

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid?
The IUPAC name of (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid (CID 162310578) is (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid?
The canonical SMILES for (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid?
The InChIKey is UINIQHUPBLUVFQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H12N2O2.C4H4O4/c1-7(2)13-9-6-4-3-5-8(9)10(12-13)11(14)15;5-3(6)1-2-4(7)8/h3-7H,1-2H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid?
(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid is sourced from PubChem (CID 162310578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).