1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde

C24H21N5O — CID 176965694

IUPAC1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde
SMILESCc1cc2c(NCc3ccccc3)nc(-n3c(C)cc4c(C=O)cccc43)nn2c1
InChIInChI=1S/C24H21N5O/c1-16-11-22-23(25-13-18-7-4-3-5-8-18)26-24(27-28(22)14-16)29-17(2)12-20-19(15-30)9-6-10-21(20)29/h3-12,14-15H,13H2,1-2H3,(H,25,26,27)
InChIKeyZDDOYWNNUGAVOG-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde

1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde (PubChem CID 176965694) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde
PubChem CID176965694
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde
SMILESCc1cc2c(NCc3ccccc3)nc(-n3c(C)cc4c(C=O)cccc43)nn2c1
InChIInChI=1S/C24H21N5O/c1-16-11-22-23(25-13-18-7-4-3-5-8-18)26-24(27-28(22)14-16)29-17(2)12-20-19(15-30)9-6-10-21(20)29/h3-12,14-15H,13H2,1-2H3,(H,25,26,27)
InChIKeyZDDOYWNNUGAVOG-UHFFFAOYSA-N
XLogP4.71
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde 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-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde?
The IUPAC name of 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde (CID 176965694) is 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde?
The canonical SMILES for 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde is Cc1cc2c(NCc3ccccc3)nc(-n3c(C)cc4c(C=O)cccc43)nn2c1.
What is the InChIKey of 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde?
The InChIKey is ZDDOYWNNUGAVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-16-11-22-23(25-13-18-7-4-3-5-8-18)26-24(27-28(22)14-16)29-17(2)12-20-19(15-30)9-6-10-21(20)29/h3-12,14-15H,13H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde?
1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde has a molecular weight of 395.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde is sourced from PubChem (CID 176965694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).