1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide

C21H23N5O — CID 51126213

IUPAC1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCc3cc(C)cc4c(C)c(C)[nH]c34)ccc21
InChIInChI=1S/C21H23N5O/c1-5-26-19-7-6-15(10-18(19)24-25-26)21(27)22-11-16-8-12(2)9-17-13(3)14(4)23-20(16)17/h6-10,23H,5,11H2,1-4H3,(H,22,27)
InChIKeyGKJHJBPRTSVQMH-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.79
Rot. Bonds4

About 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide (PubChem CID 51126213) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide
PubChem CID51126213
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCc3cc(C)cc4c(C)c(C)[nH]c34)ccc21
InChIInChI=1S/C21H23N5O/c1-5-26-19-7-6-15(10-18(19)24-25-26)21(27)22-11-16-8-12(2)9-17-13(3)14(4)23-20(16)17/h6-10,23H,5,11H2,1-4H3,(H,22,27)
InChIKeyGKJHJBPRTSVQMH-UHFFFAOYSA-N
XLogP3.79
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
CID 56862452
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
N-[(2-ethoxy-3-pyridinyl)methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30832500
1-ethyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]benzotriazole-5-carboxamide
CID 86865146
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
N-[[4-(ethoxymethyl)phenyl]methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30873001
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 39021866
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide (CID 51126213) is 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCc3cc(C)cc4c(C)c(C)[nH]c34)ccc21.
What is the InChIKey of 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide?
The InChIKey is GKJHJBPRTSVQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-5-26-19-7-6-15(10-18(19)24-25-26)21(27)22-11-16-8-12(2)9-17-13(3)14(4)23-20(16)17/h6-10,23H,5,11H2,1-4H3,(H,22,27).
What are the key properties of 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 51126213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).