2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone

C17H20N6O — CID 166301958

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone
SMILESNCc1cn(CC(=O)N2CCCn3c(cc4ccccc43)C2)nn1
InChIInChI=1S/C17H20N6O/c18-9-14-10-22(20-19-14)12-17(24)21-6-3-7-23-15(11-21)8-13-4-1-2-5-16(13)23/h1-2,4-5,8,10H,3,6-7,9,11-12,18H2
InChIKeySHBMWUVDLYTPQH-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone (PubChem CID 166301958) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone
PubChem CID166301958
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone
SMILESNCc1cn(CC(=O)N2CCCn3c(cc4ccccc43)C2)nn1
InChIInChI=1S/C17H20N6O/c18-9-14-10-22(20-19-14)12-17(24)21-6-3-7-23-15(11-21)8-13-4-1-2-5-16(13)23/h1-2,4-5,8,10H,3,6-7,9,11-12,18H2
InChIKeySHBMWUVDLYTPQH-UHFFFAOYSA-N
XLogP1.12
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891
3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 69422557
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)ethanone
CID 86581556
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 113314176
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110646946
2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 113314232
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
N-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
CID 167747831
[2-(cyclobutylamino)-4-pyridinyl]-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)methanone
CID 146093993
methyl 3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 110646938
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 100830453

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone (CID 166301958) is 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone is NCc1cn(CC(=O)N2CCCn3c(cc4ccccc43)C2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone?
The InChIKey is SHBMWUVDLYTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c18-9-14-10-22(20-19-14)12-17(24)21-6-3-7-23-15(11-21)8-13-4-1-2-5-16(13)23/h1-2,4-5,8,10H,3,6-7,9,11-12,18H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone has a molecular weight of 324.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone is sourced from PubChem (CID 166301958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).