1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone

C13H14N4O3 — CID 101356896

IUPAC1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone
SMILESCOc1ccc2c(c1)c([C@@H](CO)N=[N+]=[N-])cn2C(C)=O
InChIInChI=1S/C13H14N4O3/c1-8(19)17-6-11(12(7-18)15-16-14)10-5-9(20-2)3-4-13(10)17/h3-6,12,18H,7H2,1-2H3/t12-/m1/s1
InChIKeyJBJVDTJWDXTHPX-GFCCVEGCSA-N
MW274.28 g/mol
LogP2.65
Rot. Bonds4

About 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone

1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone (PubChem CID 101356896) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone
PubChem CID101356896
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone
SMILESCOc1ccc2c(c1)c([C@@H](CO)N=[N+]=[N-])cn2C(C)=O
InChIInChI=1S/C13H14N4O3/c1-8(19)17-6-11(12(7-18)15-16-14)10-5-9(20-2)3-4-13(10)17/h3-6,12,18H,7H2,1-2H3/t12-/m1/s1
InChIKeyJBJVDTJWDXTHPX-GFCCVEGCSA-N
XLogP2.65
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-butan-2-yl-5-methoxyindole-3-carboxamide
CID 113212691
N,N-diethyl-3-(1-hydroxyethyl)-5-methoxyindole-1-carboxamide
CID 138973720
1-acetyl-N-butyl-5-methoxyindole-3-carboxamide
CID 113212689
1-acetyl-5-methoxy-N-phenylindole-3-carboxamide
CID 113212768
1-acetyl-N-benzyl-5-methoxy-N-propan-2-ylindole-3-carboxamide
CID 113212758
1-acetyl-5-methoxy-N-(1-phenylethyl)indole-3-carboxamide
CID 113212714
1-acetyl-N-(2,5-dimethoxyphenyl)-5-methoxyindole-3-carboxamide
CID 113212814
1-acetyl-5-methoxy-N-(2-methyl-6-propan-2-ylphenyl)indole-3-carboxamide
CID 113212789
methyl 2-[(1-acetyl-5-methoxyindole-3-carbonyl)amino]benzoate
CID 113212824
2-(5-methoxy-1-propan-2-ylindol-3-yl)propanoic acid
CID 117121168
1-acetyl-N-(2,3-dimethylphenyl)-5-methoxyindole-3-carboxamide
CID 113212780
1-acetyl-5-methoxy-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 113212725

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone?
The IUPAC name of 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone (CID 101356896) is 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone is COc1ccc2c(c1)c([C@@H](CO)N=[N+]=[N-])cn2C(C)=O.
What is the InChIKey of 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone?
The InChIKey is JBJVDTJWDXTHPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(19)17-6-11(12(7-18)15-16-14)10-5-9(20-2)3-4-13(10)17/h3-6,12,18H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone?
1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone has a molecular weight of 274.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-1-azido-2-hydroxyethyl]-5-methoxyindol-1-yl]ethanone is sourced from PubChem (CID 101356896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).