(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

C23H23N5O — CID 70743647

IUPAC(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCc1ccc2[nH]c(C(=O)N3CCc4nnc(-c5ccccc5)n4CC3)c(C)c2c1
InChIInChI=1S/C23H23N5O/c1-15-8-9-19-18(14-15)16(2)21(24-19)23(29)27-11-10-20-25-26-22(28(20)13-12-27)17-6-4-3-5-7-17/h3-9,14,24H,10-13H2,1-2H3
InChIKeyCMLTWASKNMSEMT-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.74
Rot. Bonds2

About (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (PubChem CID 70743647) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
PubChem CID70743647
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCc1ccc2[nH]c(C(=O)N3CCc4nnc(-c5ccccc5)n4CC3)c(C)c2c1
InChIInChI=1S/C23H23N5O/c1-15-8-9-19-18(14-15)16(2)21(24-19)23(29)27-11-10-20-25-26-22(28(20)13-12-27)17-6-4-3-5-7-17/h3-9,14,24H,10-13H2,1-2H3
InChIKeyCMLTWASKNMSEMT-UHFFFAOYSA-N
XLogP3.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
CID 167920201
3,4-dihydro-1H-isoquinolin-2-yl-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 84578712
4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
CID 70717090
(3,5-dimethyl-1H-indol-2-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 84578683
(3,5-dimethyl-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 25210768
3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
CID 26325271
(3-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 113204223
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77091292
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 70769742
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
CID 95723576
(3,5-dimethyl-1H-indol-2-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 84578405
3-[1-(5-methyl-3-phenyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 25071397

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (CID 70743647) is (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is Cc1ccc2[nH]c(C(=O)N3CCc4nnc(-c5ccccc5)n4CC3)c(C)c2c1.
What is the InChIKey of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The InChIKey is CMLTWASKNMSEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-8-9-19-18(14-15)16(2)21(24-19)23(29)27-11-10-20-25-26-22(28(20)13-12-27)17-6-4-3-5-7-17/h3-9,14,24H,10-13H2,1-2H3.
What are the key properties of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone has a molecular weight of 385.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 70743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).