1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine

C17H22ClN5 — CID 77087625

IUPAC1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CN(C)Cc1[nH]c2ccc(Cl)cc2c1C
InChIInChI=1S/C17H22ClN5/c1-4-7-23-11-19-21-17(23)10-22(3)9-16-12(2)14-8-13(18)5-6-15(14)20-16/h5-6,8,11,20H,4,7,9-10H2,1-3H3
InChIKeyDEMJTOSHBYNXMQ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.76
Rot. Bonds6

About 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 77087625) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID77087625
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CN(C)Cc1[nH]c2ccc(Cl)cc2c1C
InChIInChI=1S/C17H22ClN5/c1-4-7-23-11-19-21-17(23)10-22(3)9-16-12(2)14-8-13(18)5-6-15(14)20-16/h5-6,8,11,20H,4,7,9-10H2,1-3H3
InChIKeyDEMJTOSHBYNXMQ-UHFFFAOYSA-N
XLogP3.76
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 77087625) is 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is CCCn1cnnc1CN(C)Cc1[nH]c2ccc(Cl)cc2c1C.
What is the InChIKey of 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is DEMJTOSHBYNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-4-7-23-11-19-21-17(23)10-22(3)9-16-12(2)14-8-13(18)5-6-15(14)20-16/h5-6,8,11,20H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 331.85 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 77087625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).