1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C17H24BrN — CID 82750262

IUPAC1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrCC(CN1CCC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24BrN/c18-12-16(14-6-2-1-3-7-14)13-19-11-10-15-8-4-5-9-17(15)19/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyNVPZQJQTZZQFFW-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.43
Rot. Bonds4

About 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole

1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750262) has the molecular formula C17H24BrN and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750262
Molecular FormulaC17H24BrN
Molecular Weight322.29 g/mol
Exact Mass321.11
IUPAC Name1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrCC(CN1CCC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24BrN/c18-12-16(14-6-2-1-3-7-14)13-19-11-10-15-8-4-5-9-17(15)19/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyNVPZQJQTZZQFFW-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65015547
(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol
CID 10824407
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-ethyl-1-phenylethanamine
CID 82746306
3-(2-cyclopentylpyrrolidin-1-yl)-2-methyl-1-phenylpropan-1-amine
CID 62617910
[1-(3-bromo-2-phenylpropyl)piperidin-4-yl]methanol
CID 65016137
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997199
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82750298
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-ol
CID 62613754
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-thiophen-2-ylethanamine
CID 82751042
8-(3-bromo-2-phenylpropyl)-8-azaspiro[4.5]decane
CID 65015412

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750262) is 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole is BrCC(CN1CCC2CCCCC21)c1ccccc1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is NVPZQJQTZZQFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN/c18-12-16(14-6-2-1-3-7-14)13-19-11-10-15-8-4-5-9-17(15)19/h1-3,6-7,15-17H,4-5,8-13H2.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 322.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).