(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole

C10H11BrN2O2 — CID 124725126

IUPAC(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole
SMILESO=[N+]([O-])CCc1c[nH]c2c1=C[C@H](Br)CC=2
InChIInChI=1S/C10H11BrN2O2/c11-8-1-2-10-9(5-8)7(6-12-10)3-4-13(14)15/h2,5-6,8,12H,1,3-4H2/t8-/m1/s1
InChIKeyQWGMFSLXVCTWOE-MRVPVSSYSA-N
MW271.11 g/mol
LogP0.56
Rot. Bonds3

About (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole

(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole (PubChem CID 124725126) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole.

Molecular Properties

Compound Name(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole
PubChem CID124725126
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole
SMILESO=[N+]([O-])CCc1c[nH]c2c1=C[C@H](Br)CC=2
InChIInChI=1S/C10H11BrN2O2/c11-8-1-2-10-9(5-8)7(6-12-10)3-4-13(14)15/h2,5-6,8,12H,1,3-4H2/t8-/m1/s1
InChIKeyQWGMFSLXVCTWOE-MRVPVSSYSA-N
XLogP0.56
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole?
The IUPAC name of (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole (CID 124725126) is (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole.
What is the SMILES notation for (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole?
The canonical SMILES for (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole is O=[N+]([O-])CCc1c[nH]c2c1=C[C@H](Br)CC=2.
What is the InChIKey of (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole?
The InChIKey is QWGMFSLXVCTWOE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-8-1-2-10-9(5-8)7(6-12-10)3-4-13(14)15/h2,5-6,8,12H,1,3-4H2/t8-/m1/s1.
What are the key properties of (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole?
(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole has a molecular weight of 271.11 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole is sourced from PubChem (CID 124725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).