1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole

C20H20N2O2 — CID 18997331

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole
SMILESC/C(=C\c1cn(Cc2cc(C)ccc2C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O2/c1-14-8-9-15(2)17(10-14)12-21-13-18(11-16(3)22(23)24)19-6-4-5-7-20(19)21/h4-11,13H,12H2,1-3H3/b16-11+
InChIKeySONALHUXBDQXGO-LFIBNONCSA-N
MW320.39 g/mol
LogP4.94
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole

1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole (PubChem CID 18997331) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole
PubChem CID18997331
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole
SMILESC/C(=C\c1cn(Cc2cc(C)ccc2C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O2/c1-14-8-9-15(2)17(10-14)12-21-13-18(11-16(3)22(23)24)19-6-4-5-7-20(19)21/h4-11,13H,12H2,1-3H3/b16-11+
InChIKeySONALHUXBDQXGO-LFIBNONCSA-N
XLogP4.94
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile
CID 82090203
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3950428
2-(2,5-dimethylphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 126364382
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carbaldehyde
CID 114346607
(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole (CID 18997331) is 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole is C/C(=C\c1cn(Cc2cc(C)ccc2C)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole?
The InChIKey is SONALHUXBDQXGO-LFIBNONCSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-8-9-15(2)17(10-14)12-21-13-18(11-16(3)22(23)24)19-6-4-5-7-20(19)21/h4-11,13H,12H2,1-3H3/b16-11+.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole?
1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole has a molecular weight of 320.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole is sourced from PubChem (CID 18997331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).