3-(1-nitro-2-phenylpropan-2-yl)-1H-indole

C17H16N2O2 — CID 102227073

IUPAC3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
SMILESCC(C[N+](=O)[O-])(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c1-17(12-19(20)21,13-7-3-2-4-8-13)15-11-18-16-10-6-5-9-14(15)16/h2-11,18H,12H2,1H3
InChIKeyUFBPGBFQZBYMQB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.75
Rot. Bonds4

About 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole

3-(1-nitro-2-phenylpropan-2-yl)-1H-indole (PubChem CID 102227073) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole.

Molecular Properties

Compound Name3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
PubChem CID102227073
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
SMILESCC(C[N+](=O)[O-])(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c1-17(12-19(20)21,13-7-3-2-4-8-13)15-11-18-16-10-6-5-9-14(15)16/h2-11,18H,12H2,1H3
InChIKeyUFBPGBFQZBYMQB-UHFFFAOYSA-N
XLogP3.75
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-nitro-2-phenylpropan-2-yl)-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

2-(1H-indol-3-yl)-2-phenylpropan-1-amine
CID 102100966
3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
CID 146169161
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
3-[1-methoxy-2-(4-methylphenyl)propan-2-yl]-1H-indole
CID 123342747
ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
CID 102231763
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2-(1H-indol-3-yl)propan-2-amine
CID 18668060
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
3-[1-(1H-indol-3-yl)-1-(4-methylphenyl)ethyl]-1H-indole
CID 72793438
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
2-[[2-(1H-indol-3-yl)-2-methylpropyl]amino]acetic acid
CID 115218163

Frequently Asked Questions

What is the IUPAC name of 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole?
The IUPAC name of 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole (CID 102227073) is 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole.
What is the SMILES notation for 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole?
The canonical SMILES for 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole is CC(C[N+](=O)[O-])(c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole?
The InChIKey is UFBPGBFQZBYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(12-19(20)21,13-7-3-2-4-8-13)15-11-18-16-10-6-5-9-14(15)16/h2-11,18H,12H2,1H3.
What are the key properties of 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole?
3-(1-nitro-2-phenylpropan-2-yl)-1H-indole has a molecular weight of 280.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitro-2-phenylpropan-2-yl)-1H-indole is sourced from PubChem (CID 102227073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).