3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole

C19H16N2O3 — CID 72673465

IUPAC3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
SMILESC#CCOc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O3/c1-2-11-24-19-10-6-4-8-15(19)17(13-21(22)23)16-12-20-18-9-5-3-7-14(16)18/h1,3-10,12,17,20H,11,13H2
InChIKeyVGBRKXHMYKBWAR-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.59
Rot. Bonds6

About 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole

3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole (PubChem CID 72673465) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
PubChem CID72673465
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
SMILESC#CCOc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O3/c1-2-11-24-19-10-6-4-8-15(19)17(13-21(22)23)16-12-20-18-9-5-3-7-14(16)18/h1,3-10,12,17,20H,11,13H2
InChIKeyVGBRKXHMYKBWAR-UHFFFAOYSA-N
XLogP3.59
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene
CID 101446103
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-(1-cyclohexyl-2-nitroethyl)-1H-indole
CID 102184741
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119805

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole?
The IUPAC name of 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole (CID 72673465) is 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole.
What is the SMILES notation for 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole?
The canonical SMILES for 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole is C#CCOc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole?
The InChIKey is VGBRKXHMYKBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-11-24-19-10-6-4-8-15(19)17(13-21(22)23)16-12-20-18-9-5-3-7-14(16)18/h1,3-10,12,17,20H,11,13H2.
What are the key properties of 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole?
3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole has a molecular weight of 320.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole is sourced from PubChem (CID 72673465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).