1-methyl-3-(2-nitro-1-phenylethyl)indole

C17H16N2O2 — CID 4168947

IUPAC1-methyl-3-(2-nitro-1-phenylethyl)indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16N2O2/c1-18-11-16(14-9-5-6-10-17(14)18)15(12-19(20)21)13-7-3-2-4-8-13/h2-11,15H,12H2,1H3
InChIKeyRZQOLNRNTNCIGV-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.59
Rot. Bonds4

About 1-methyl-3-(2-nitro-1-phenylethyl)indole

1-methyl-3-(2-nitro-1-phenylethyl)indole (PubChem CID 4168947) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-methyl-3-(2-nitro-1-phenylethyl)indole.

Molecular Properties

Compound Name1-methyl-3-(2-nitro-1-phenylethyl)indole
PubChem CID4168947
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-methyl-3-(2-nitro-1-phenylethyl)indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16N2O2/c1-18-11-16(14-9-5-6-10-17(14)18)15(12-19(20)21)13-7-3-2-4-8-13/h2-11,15H,12H2,1H3
InChIKeyRZQOLNRNTNCIGV-UHFFFAOYSA-N
XLogP3.59
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.59
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

CID 197033
CID 197033
CID 22530
CID 22530
CID 4402318
CID 4402318
CID 23492
CID 23492
CID 6836
CID 6836
CID 15143
CID 15143
CID 77095
CID 77095
CID 66573
CID 66573
CID 6091
CID 6091
CID 11781
CID 11781
CID 23385
CID 23385
CID 3065055
CID 3065055

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-nitro-1-phenylethyl)indole?
The IUPAC name of 1-methyl-3-(2-nitro-1-phenylethyl)indole (CID 4168947) is 1-methyl-3-(2-nitro-1-phenylethyl)indole.
What is the SMILES notation for 1-methyl-3-(2-nitro-1-phenylethyl)indole?
The canonical SMILES for 1-methyl-3-(2-nitro-1-phenylethyl)indole is Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-(2-nitro-1-phenylethyl)indole?
The InChIKey is RZQOLNRNTNCIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-18-11-16(14-9-5-6-10-17(14)18)15(12-19(20)21)13-7-3-2-4-8-13/h2-11,15H,12H2,1H3.
What are the key properties of 1-methyl-3-(2-nitro-1-phenylethyl)indole?
1-methyl-3-(2-nitro-1-phenylethyl)indole has a molecular weight of 280.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-nitro-1-phenylethyl)indole is sourced from PubChem (CID 4168947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).