1,4-dimethyl-2-propan-2-ylindole;oxalic acid

C15H19NO4 — CID 19389733

IUPAC1,4-dimethyl-2-propan-2-ylindole;oxalic acid
SMILESCc1cccc2c1cc(C(C)C)n2C.O=C(O)C(=O)O
InChIInChI=1S/C13H17N.C2H2O4/c1-9(2)13-8-11-10(3)6-5-7-12(11)14(13)4;3-1(4)2(5)6/h5-9H,1-4H3;(H,3,4)(H,5,6)
InChIKeyMQPFBIJWFUDUJG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.77
Rot. Bonds1

About 1,4-dimethyl-2-propan-2-ylindole;oxalic acid

1,4-dimethyl-2-propan-2-ylindole;oxalic acid (PubChem CID 19389733) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1,4-dimethyl-2-propan-2-ylindole;oxalic acid.

Molecular Properties

Compound Name1,4-dimethyl-2-propan-2-ylindole;oxalic acid
PubChem CID19389733
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1,4-dimethyl-2-propan-2-ylindole;oxalic acid
SMILESCc1cccc2c1cc(C(C)C)n2C.O=C(O)C(=O)O
InChIInChI=1S/C13H17N.C2H2O4/c1-9(2)13-8-11-10(3)6-5-7-12(11)14(13)4;3-1(4)2(5)6/h5-9H,1-4H3;(H,3,4)(H,5,6)
InChIKeyMQPFBIJWFUDUJG-UHFFFAOYSA-N
XLogP2.77
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-propan-2-ylindole;oxalic acid?
The IUPAC name of 1,4-dimethyl-2-propan-2-ylindole;oxalic acid (CID 19389733) is 1,4-dimethyl-2-propan-2-ylindole;oxalic acid.
What is the SMILES notation for 1,4-dimethyl-2-propan-2-ylindole;oxalic acid?
The canonical SMILES for 1,4-dimethyl-2-propan-2-ylindole;oxalic acid is Cc1cccc2c1cc(C(C)C)n2C.O=C(O)C(=O)O.
What is the InChIKey of 1,4-dimethyl-2-propan-2-ylindole;oxalic acid?
The InChIKey is MQPFBIJWFUDUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C2H2O4/c1-9(2)13-8-11-10(3)6-5-7-12(11)14(13)4;3-1(4)2(5)6/h5-9H,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1,4-dimethyl-2-propan-2-ylindole;oxalic acid?
1,4-dimethyl-2-propan-2-ylindole;oxalic acid has a molecular weight of 277.32 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-propan-2-ylindole;oxalic acid is sourced from PubChem (CID 19389733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).