2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

C18H21N5O — CID 91910721

IUPAC2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(NC(=O)Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C18H21N5O/c1-12-21-22-17-7-6-14(8-9-23(12)17)20-18(24)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10H2,1H3,(H,20,24)
InChIKeyXKNOLVQLBZUJIW-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.13
Rot. Bonds3

About 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (PubChem CID 91910721) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
PubChem CID91910721
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(NC(=O)Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C18H21N5O/c1-12-21-22-17-7-6-14(8-9-23(12)17)20-18(24)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10H2,1H3,(H,20,24)
InChIKeyXKNOLVQLBZUJIW-UHFFFAOYSA-N
XLogP2.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(1H-indol-3-yl)acetamide
CID 110819918
4-(1H-indol-3-yl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)butanamide
CID 91910799
2-(1H-indol-3-yl)-N-(1-pentanoylpiperidin-4-yl)acetamide
CID 110819576
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-3-methylbutanamide
CID 110820676
N-(3,4-dimethylcyclohexyl)-2-(1H-indol-3-yl)acetamide
CID 64742201
N-[2-(cyclopentylamino)-2-oxoethyl]-2-(1H-indol-3-yl)acetamide
CID 112990882
N-cyclopropyl-3-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
CID 79382425
ethyl 4-[4-(1H-indol-3-yl)butanoylamino]piperidine-1-carboxylate
CID 51165109
N-cyclooctyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 50955220
2-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]acetamide
CID 62330627
3-(1H-indol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propanamide
CID 91765115

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (CID 91910721) is 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is Cc1nnc2n1CCC(NC(=O)Cc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The InChIKey is XKNOLVQLBZUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-21-22-17-7-6-14(8-9-23(12)17)20-18(24)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10H2,1H3,(H,20,24).
What are the key properties of 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide has a molecular weight of 323.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is sourced from PubChem (CID 91910721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).