2-azido-3-(1H-indol-3-yl)-N-methylpropanamide

C12H13N5O — CID 166796115

IUPAC2-azido-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCNC(=O)C(Cc1c[nH]c2ccccc12)N=[N+]=[N-]
InChIInChI=1S/C12H13N5O/c1-14-12(18)11(16-17-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,18)
InChIKeyKDTWMDKRRMUERQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.14
Rot. Bonds4

About 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide

2-azido-3-(1H-indol-3-yl)-N-methylpropanamide (PubChem CID 166796115) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-azido-3-(1H-indol-3-yl)-N-methylpropanamide
PubChem CID166796115
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-azido-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCNC(=O)C(Cc1c[nH]c2ccccc12)N=[N+]=[N-]
InChIInChI=1S/C12H13N5O/c1-14-12(18)11(16-17-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,18)
InChIKeyKDTWMDKRRMUERQ-UHFFFAOYSA-N
XLogP2.14
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
CID 11209404
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
CID 96657140
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide (CID 166796115) is 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide is CNC(=O)C(Cc1c[nH]c2ccccc12)N=[N+]=[N-].
What is the InChIKey of 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is KDTWMDKRRMUERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-14-12(18)11(16-17-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,18).
What are the key properties of 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide?
2-azido-3-(1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 243.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-(1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 166796115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).