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

C19H23N5O2 — CID 91910799

IUPAC4-(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
SMILESO=C(CCCc1c[nH]c2ccccc12)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C19H23N5O2/c25-18(7-3-4-13-12-20-16-6-2-1-5-15(13)16)21-14-8-9-17-22-23-19(26)24(17)11-10-14/h1-2,5-6,12,14,20H,3-4,7-11H2,(H,21,25)(H,23,26)
InChIKeyDFOMLIRWSIWDIQ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.90
Rot. Bonds5

About 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

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 (PubChem CID 91910799) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID91910799
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-(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
SMILESO=C(CCCc1c[nH]c2ccccc12)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C19H23N5O2/c25-18(7-3-4-13-12-20-16-6-2-1-5-15(13)16)21-14-8-9-17-22-23-19(26)24(17)11-10-14/h1-2,5-6,12,14,20H,3-4,7-11H2,(H,21,25)(H,23,26)
InChIKeyDFOMLIRWSIWDIQ-UHFFFAOYSA-N
XLogP1.90
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-cyclopropyl-4-(1H-indol-3-yl)butanamide
CID 729220
ethyl 4-[4-(1H-indol-3-yl)butanoylamino]piperidine-1-carboxylate
CID 51165109
4-(1H-indol-3-yl)-N-[(3R)-pyrrolidin-3-yl]butanamide
CID 79688237
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
N-cyclohexyl-5-(1H-indol-3-yl)pentanamide
CID 140983117
4-(1H-indol-3-yl)-N-piperidin-3-ylbutanamide
CID 63321297
cis-(1R,3S)-3-[4-(1H-indol-3-yl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120679084
3-(1H-indol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propanamide
CID 91765115
4-(1H-indol-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 17487739
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
N-[(3R)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide
CID 95712428
4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCc1c[nH]c2ccccc12)NC1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 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?
The InChIKey is DFOMLIRWSIWDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-18(7-3-4-13-12-20-16-6-2-1-5-15(13)16)21-14-8-9-17-22-23-19(26)24(17)11-10-14/h1-2,5-6,12,14,20H,3-4,7-11H2,(H,21,25)(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 353.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91910799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).