1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole

C18H16N2O4 — CID 170874219

IUPAC1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(c1)c(C1OCCO1)cn2Cc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-20(22)14-6-7-17-15(10-14)16(18-23-8-9-24-18)12-19(17)11-13-4-2-1-3-5-13/h1-7,10,12,18H,8-9,11H2
InChIKeyJYZVDKURYZOJKG-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.64
Rot. Bonds4

About 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole

1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole (PubChem CID 170874219) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole.

Molecular Properties

Compound Name1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
PubChem CID170874219
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(c1)c(C1OCCO1)cn2Cc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-20(22)14-6-7-17-15(10-14)16(18-23-8-9-24-18)12-19(17)11-13-4-2-1-3-5-13/h1-7,10,12,18H,8-9,11H2
InChIKeyJYZVDKURYZOJKG-UHFFFAOYSA-N
XLogP3.64
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

9-benzyl-3,6-dinitrocarbazole
CID 5059102
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
CID 159884874
10-benzyl-2-nitroacridin-9-one
CID 12751568
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
CID 2727943
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
CID 93120122
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole?
The IUPAC name of 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole (CID 170874219) is 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole.
What is the SMILES notation for 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole?
The canonical SMILES for 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole is O=[N+]([O-])c1ccc2c(c1)c(C1OCCO1)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole?
The InChIKey is JYZVDKURYZOJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-20(22)14-6-7-17-15(10-14)16(18-23-8-9-24-18)12-19(17)11-13-4-2-1-3-5-13/h1-7,10,12,18H,8-9,11H2.
What are the key properties of 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole?
1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole has a molecular weight of 324.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole is sourced from PubChem (CID 170874219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).