3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide

C17H22N6O — CID 46992732

IUPAC3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
SMILESCC(NCc1cn(CCC(N)=O)c2ccccc12)c1nncn1C
InChIInChI=1S/C17H22N6O/c1-12(17-21-20-11-22(17)2)19-9-13-10-23(8-7-16(18)24)15-6-4-3-5-14(13)15/h3-6,10-12,19H,7-9H2,1-2H3,(H2,18,24)
InChIKeyZYEJJDYEKNNVAG-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.50
Rot. Bonds7

About 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide

3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide (PubChem CID 46992732) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
PubChem CID46992732
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide
SMILESCC(NCc1cn(CCC(N)=O)c2ccccc12)c1nncn1C
InChIInChI=1S/C17H22N6O/c1-12(17-21-20-11-22(17)2)19-9-13-10-23(8-7-16(18)24)15-6-4-3-5-14(13)15/h3-6,10-12,19H,7-9H2,1-2H3,(H2,18,24)
InChIKeyZYEJJDYEKNNVAG-UHFFFAOYSA-N
XLogP1.50
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The IUPAC name of 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide (CID 46992732) is 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide.
What is the SMILES notation for 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The canonical SMILES for 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide is CC(NCc1cn(CCC(N)=O)c2ccccc12)c1nncn1C.
What is the InChIKey of 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
The InChIKey is ZYEJJDYEKNNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12(17-21-20-11-22(17)2)19-9-13-10-23(8-7-16(18)24)15-6-4-3-5-14(13)15/h3-6,10-12,19H,7-9H2,1-2H3,(H2,18,24).
What are the key properties of 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide?
3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide has a molecular weight of 326.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]indol-1-yl]propanamide is sourced from PubChem (CID 46992732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).