4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide

C17H20ClN5O — CID 84590211

IUPAC4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCN(Cc1ncnn1C)C(=O)CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C17H20ClN5O/c1-21(11-16-19-12-20-22(16)2)17(24)4-3-8-23-9-7-13-10-14(18)5-6-15(13)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyNQYVHGJPOZWHCC-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.86
Rot. Bonds6

About 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide

4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 84590211) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID84590211
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCN(Cc1ncnn1C)C(=O)CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C17H20ClN5O/c1-21(11-16-19-12-20-22(16)2)17(24)4-3-8-23-9-7-13-10-14(18)5-6-15(13)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyNQYVHGJPOZWHCC-UHFFFAOYSA-N
XLogP2.86
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide with MolForge

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Related Compounds

N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
N-(4-Chlorophenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028955
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 44421230
[1-(6-chloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276063
[(3S,4S)-1-(6-chloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276134
[(3R,4R)-1-(6-chloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276133
US9777003, Example 103
CID 118159484
US9777003, Example 163
CID 118159802
US9777003, Example 104
CID 118159832
US10442803, Example 103
CID 132269121
3-[3-[[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
CID 46992732
3-indol-1-yl-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 71868691

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 84590211) is 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide is CN(Cc1ncnn1C)C(=O)CCCn1ccc2cc(Cl)ccc21.
What is the InChIKey of 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is NQYVHGJPOZWHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-21(11-16-19-12-20-22(16)2)17(24)4-3-8-23-9-7-13-10-14(18)5-6-15(13)23/h5-7,9-10,12H,3-4,8,11H2,1-2H3.
What are the key properties of 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 345.83 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 84590211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).