1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole

C24H20N2O2 — CID 134954368

IUPAC1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole
SMILESC=CCc1c(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H20N2O2/c1-2-8-23-24(19-13-15-20(16-14-19)26(27)28)21-11-6-7-12-22(21)25(23)17-18-9-4-3-5-10-18/h2-7,9-16H,1,8,17H2
InChIKeyOUVGMZSLAQGIHO-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.99
Rot. Bonds6

About 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole

1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole (PubChem CID 134954368) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole.

Molecular Properties

Compound Name1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole
PubChem CID134954368
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole
SMILESC=CCc1c(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H20N2O2/c1-2-8-23-24(19-13-15-20(16-14-19)26(27)28)21-11-6-7-12-22(21)25(23)17-18-9-4-3-5-10-18/h2-7,9-16H,1,8,17H2
InChIKeyOUVGMZSLAQGIHO-UHFFFAOYSA-N
XLogP5.99
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5059102
10-benzyl-2-nitroacridin-9-one
CID 12751568
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
3-[1-benzyl-3-[4-(2-hydroxyphenyl)phenyl]indol-2-yl]propanoic acid
CID 130234222
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 44714493
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole?
The IUPAC name of 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole (CID 134954368) is 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole.
What is the SMILES notation for 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole?
The canonical SMILES for 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole is C=CCc1c(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole?
The InChIKey is OUVGMZSLAQGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-2-8-23-24(19-13-15-20(16-14-19)26(27)28)21-11-6-7-12-22(21)25(23)17-18-9-4-3-5-10-18/h2-7,9-16H,1,8,17H2.
What are the key properties of 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole?
1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole has a molecular weight of 368.44 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole is sourced from PubChem (CID 134954368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).