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

C17H23N5O5 — CID 67698369

IUPACN,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.O.O=C(O)C(=O)O
InChIInChI=1S/C15H19N5.C2H2O4.H2O/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;3-1(4)2(5)6;/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;(H,3,4)(H,5,6);1H2
InChIKeyCIGUBUFWHHRUJE-UHFFFAOYSA-N
MW377.40 g/mol
LogP0.24
Rot. Bonds5

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

N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate (PubChem CID 67698369) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
PubChem CID67698369
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC NameN,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.O.O=C(O)C(=O)O
InChIInChI=1S/C15H19N5.C2H2O4.H2O/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;3-1(4)2(5)6;/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;(H,3,4)(H,5,6);1H2
InChIKeyCIGUBUFWHHRUJE-UHFFFAOYSA-N
XLogP0.24
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
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 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate?
The IUPAC name of N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate (CID 67698369) is 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 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate?
The canonical SMILES for 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.O.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate?
The InChIKey is CIGUBUFWHHRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5.C2H2O4.H2O/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;3-1(4)2(5)6;/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;(H,3,4)(H,5,6);1H2.
What are the key properties of N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate?
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate has a molecular weight of 377.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate is sourced from PubChem (CID 67698369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).