1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C23H31N5O — CID 42947360

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H31N5O/c1-17-14-18-8-4-5-10-20(18)28(17)22(29)16-26-12-7-9-19(15-26)23-25-24-21-11-3-2-6-13-27(21)23/h4-5,8,10,17,19H,2-3,6-7,9,11-16H2,1H3
InChIKeyVAAWTKNJYWQYJN-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.16
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 42947360) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID42947360
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H31N5O/c1-17-14-18-8-4-5-10-20(18)28(17)22(29)16-26-12-7-9-19(15-26)23-25-24-21-11-3-2-6-13-27(21)23/h4-5,8,10,17,19H,2-3,6-7,9,11-16H2,1H3
InChIKeyVAAWTKNJYWQYJN-UHFFFAOYSA-N
XLogP3.16
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 96500568
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
2-(3-aminopyrrolidin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 62068343
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42936124
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7043647
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489362
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 42947360) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is CC1Cc2ccccc2N1C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is VAAWTKNJYWQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-14-18-8-4-5-10-20(18)28(17)22(29)16-26-12-7-9-19(15-26)23-25-24-21-11-3-2-6-13-27(21)23/h4-5,8,10,17,19H,2-3,6-7,9,11-16H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 393.54 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 42947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).