N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

C16H21N5 — CID 58978477

IUPACN,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C
InChIInChI=1S/C16H21N5/c1-12-14(6-7-20(2)3)15-8-13(4-5-16(15)19-12)9-21-11-17-10-18-21/h4-5,8,10-11,19H,6-7,9H2,1-3H3
InChIKeyKWLYJQZJNSJGDF-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.22
Rot. Bonds5

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

N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (PubChem CID 58978477) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
PubChem CID58978477
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC NameN,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C
InChIInChI=1S/C16H21N5/c1-12-14(6-7-20(2)3)15-8-13(4-5-16(15)19-12)9-21-11-17-10-18-21/h4-5,8,10-11,19H,6-7,9H2,1-3H3
InChIKeyKWLYJQZJNSJGDF-UHFFFAOYSA-N
XLogP2.22
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (CID 58978477) is N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is Cc1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The InChIKey is KWLYJQZJNSJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-12-14(6-7-20(2)3)15-8-13(4-5-16(15)19-12)9-21-11-17-10-18-21/h4-5,8,10-11,19H,6-7,9H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine has a molecular weight of 283.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 58978477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).