2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide

C20H28N6O — CID 56738701

IUPAC2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNC(CC(C)C)c2ncnn2C)c2ccccc2n1CC(N)=O
InChIInChI=1S/C20H28N6O/c1-13(2)9-17(20-23-12-24-25(20)4)22-10-16-14(3)26(11-19(21)27)18-8-6-5-7-15(16)18/h5-8,12-13,17,22H,9-11H2,1-4H3,(H2,21,27)
InChIKeyZLUQXSGWLQEUHF-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.44
Rot. Bonds8

About 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide

2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide (PubChem CID 56738701) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide
PubChem CID56738701
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNC(CC(C)C)c2ncnn2C)c2ccccc2n1CC(N)=O
InChIInChI=1S/C20H28N6O/c1-13(2)9-17(20-23-12-24-25(20)4)22-10-16-14(3)26(11-19(21)27)18-8-6-5-7-15(16)18/h5-8,12-13,17,22H,9-11H2,1-4H3,(H2,21,27)
InChIKeyZLUQXSGWLQEUHF-UHFFFAOYSA-N
XLogP2.44
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide (CID 56738701) is 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide is Cc1c(CNC(CC(C)C)c2ncnn2C)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide?
The InChIKey is ZLUQXSGWLQEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-13(2)9-17(20-23-12-24-25(20)4)22-10-16-14(3)26(11-19(21)27)18-8-6-5-7-15(16)18/h5-8,12-13,17,22H,9-11H2,1-4H3,(H2,21,27).
What are the key properties of 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide?
2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide has a molecular weight of 368.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[[[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 56738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).