4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole

C16H13BrN2O2 — CID 76517350

IUPAC4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H13BrN2O2/c17-14-7-4-8-15-16(14)12(9-18-15)13(10-19(20)21)11-5-2-1-3-6-11/h1-9,13,18H,10H2
InChIKeyMNGVPNPKSVHCOT-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.34
Rot. Bonds4

About 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole

4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole (PubChem CID 76517350) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole.

Molecular Properties

Compound Name4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole
PubChem CID76517350
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H13BrN2O2/c17-14-7-4-8-15-16(14)12(9-18-15)13(10-19(20)21)11-5-2-1-3-6-11/h1-9,13,18H,10H2
InChIKeyMNGVPNPKSVHCOT-UHFFFAOYSA-N
XLogP4.34
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole?
The IUPAC name of 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole (CID 76517350) is 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole.
What is the SMILES notation for 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole?
The canonical SMILES for 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole is O=[N+]([O-])CC(c1ccccc1)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole?
The InChIKey is MNGVPNPKSVHCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14-7-4-8-15-16(14)12(9-18-15)13(10-19(20)21)11-5-2-1-3-6-11/h1-9,13,18H,10H2.
What are the key properties of 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole?
4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole has a molecular weight of 345.20 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-nitro-1-phenylethyl)-1H-indole is sourced from PubChem (CID 76517350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).