[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid

C18H24N2O6 — CID 90674871

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid
SMILESCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O2.C2H2O4/c1-4-5-16(19)20-13-6-7-15-14(10-13)12(11-17-15)8-9-18(2)3;3-1(4)2(5)6/h6-7,10-11,17H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDHZRUEDWIKEINV-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.13
Rot. Bonds6

About [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid

[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid (PubChem CID 90674871) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid
PubChem CID90674871
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid
SMILESCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O2.C2H2O4/c1-4-5-16(19)20-13-6-7-15-14(10-13)12(11-17-15)8-9-18(2)3;3-1(4)2(5)6/h6-7,10-11,17H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDHZRUEDWIKEINV-UHFFFAOYSA-N
XLogP2.13
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid (CID 90674871) is [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid is CCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)C(=O)O.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid?
The InChIKey is DHZRUEDWIKEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.C2H2O4/c1-4-5-16(19)20-13-6-7-15-14(10-13)12(11-17-15)8-9-18(2)3;3-1(4)2(5)6/h6-7,10-11,17H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid?
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid has a molecular weight of 364.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid is sourced from PubChem (CID 90674871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).