3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride

C19H26BrClN2 — CID 21491555

IUPAC3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCn1c(-c2ccc(Br)cc2)cc2c1CCCC2.Cl
InChIInChI=1S/C19H25BrN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-16(18)14-19(22)15-8-10-17(20)11-9-15;/h8-11,14H,3-7,12-13H2,1-2H3;1H
InChIKeyMQERADALLSPFTG-UHFFFAOYSA-N
MW397.79 g/mol
LogP5.17
Rot. Bonds5

About 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride

3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 21491555) has the molecular formula C19H26BrClN2 and a molecular weight of 397.79 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID21491555
Molecular FormulaC19H26BrClN2
Molecular Weight397.79 g/mol
Exact Mass396.10
IUPAC Name3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCn1c(-c2ccc(Br)cc2)cc2c1CCCC2.Cl
InChIInChI=1S/C19H25BrN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-16(18)14-19(22)15-8-10-17(20)11-9-15;/h8-11,14H,3-7,12-13H2,1-2H3;1H
InChIKeyMQERADALLSPFTG-UHFFFAOYSA-N
XLogP5.17
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride (CID 21491555) is 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCn1c(-c2ccc(Br)cc2)cc2c1CCCC2.Cl.
What is the InChIKey of 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is MQERADALLSPFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-16(18)14-19(22)15-8-10-17(20)11-9-15;/h8-11,14H,3-7,12-13H2,1-2H3;1H.
What are the key properties of 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 397.79 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-4,5,6,7-tetrahydroindol-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 21491555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).