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

C22H28N6O — CID 92623778

IUPAC(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1[nH]c2ccccc2c1C(=O)N1CCc2nnc(C3CCN(C)CC3)n2CC1
InChIInChI=1S/C22H28N6O/c1-15-20(17-5-3-4-6-18(17)23-15)22(29)27-12-9-19-24-25-21(28(19)14-13-27)16-7-10-26(2)11-8-16/h3-6,16,23H,7-14H2,1-2H3
InChIKeyLSRNOWLOGQTGCQ-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.58
Rot. Bonds2

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

(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 92623778) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID92623778
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1[nH]c2ccccc2c1C(=O)N1CCc2nnc(C3CCN(C)CC3)n2CC1
InChIInChI=1S/C22H28N6O/c1-15-20(17-5-3-4-6-18(17)23-15)22(29)27-12-9-19-24-25-21(28(19)14-13-27)16-7-10-26(2)11-8-16/h3-6,16,23H,7-14H2,1-2H3
InChIKeyLSRNOWLOGQTGCQ-UHFFFAOYSA-N
XLogP2.58
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 92623782
3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 92625414
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805781
[4-(2-methyl-1H-indole-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802927
(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622057
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 62348603
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
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842
[1-(2-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110246452
(2-methyl-1H-indol-3-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30779142

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 92623778) is (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is Cc1[nH]c2ccccc2c1C(=O)N1CCc2nnc(C3CCN(C)CC3)n2CC1.
What is the InChIKey of (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is LSRNOWLOGQTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15-20(17-5-3-4-6-18(17)23-15)22(29)27-12-9-19-24-25-21(28(19)14-13-27)16-7-10-26(2)11-8-16/h3-6,16,23H,7-14H2,1-2H3.
What are the key properties of (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 392.51 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 92623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).