1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone

C24H25N5O — CID 42470877

IUPAC1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc(Cc3ccccc3)n2CC1
InChIInChI=1S/C24H25N5O/c1-17-20(19-9-5-6-10-21(19)25-17)16-24(30)28-12-11-22-26-27-23(29(22)14-13-28)15-18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3
InChIKeyMGEGOBIELSNGCY-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.29
Rot. Bonds4

About 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone

1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 42470877) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID42470877
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc(Cc3ccccc3)n2CC1
InChIInChI=1S/C24H25N5O/c1-17-20(19-9-5-6-10-21(19)25-17)16-24(30)28-12-11-22-26-27-23(29(22)14-13-28)15-18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3
InChIKeyMGEGOBIELSNGCY-UHFFFAOYSA-N
XLogP3.29
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 26338842
2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
CID 77094516
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110397400
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone (CID 42470877) is 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc(Cc3ccccc3)n2CC1.
What is the InChIKey of 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is MGEGOBIELSNGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17-20(19-9-5-6-10-21(19)25-17)16-24(30)28-12-11-22-26-27-23(29(22)14-13-28)15-18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3.
What are the key properties of 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone?
1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 399.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 42470877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).