bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate

C34H44N10O9 — CID 67698373

IUPACbis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C15H19N5.2C2H2O4.H2O/c2*1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;2*3-1(4)2(5)6;/h2*3-4,7-8,10-11,17H,5-6,9H2,1-2H3;2*(H,3,4)(H,5,6);1H2
InChIKeyPDVFGUBPQKINCJ-UHFFFAOYSA-N
MW736.79 g/mol
LogP1.31
Rot. Bonds10

About bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate

bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate (PubChem CID 67698373) has the molecular formula C34H44N10O9 and a molecular weight of 736.79 g/mol. Its IUPAC name is bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate.

Molecular Properties

Compound Namebis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
PubChem CID67698373
Molecular FormulaC34H44N10O9
Molecular Weight736.79 g/mol
Exact Mass736.33
IUPAC Namebis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C15H19N5.2C2H2O4.H2O/c2*1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;2*3-1(4)2(5)6;/h2*3-4,7-8,10-11,17H,5-6,9H2,1-2H3;2*(H,3,4)(H,5,6);1H2
InChIKeyPDVFGUBPQKINCJ-UHFFFAOYSA-N
XLogP1.31
TPSA280.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67365365
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
CID 23283223
2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 23283188
2-[1-hydroxy-5-(1,2,4-triazol-1-ylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 91381656
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949706
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate?
The IUPAC name of bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate (CID 67698373) is bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate.
What is the SMILES notation for bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate?
The canonical SMILES for bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate is CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate?
The InChIKey is PDVFGUBPQKINCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19N5.2C2H2O4.H2O/c2*1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;2*3-1(4)2(5)6;/h2*3-4,7-8,10-11,17H,5-6,9H2,1-2H3;2*(H,3,4)(H,5,6);1H2.
What are the key properties of bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate?
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate has a molecular weight of 736.79 g/mol, XLogP of 1.31, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate is sourced from PubChem (CID 67698373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).