3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile

C16H19BrN2O2 — CID 137367728

IUPAC3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2CCCOCCCO
InChIInChI=1S/C16H19BrN2O2/c1-12-8-16-14(9-13(12)10-18)15(17)11-19(16)4-2-6-21-7-3-5-20/h8-9,11,20H,2-7H2,1H3
InChIKeyFSBWKAUHQBFXBG-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.37
Rot. Bonds7

About 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile

3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile (PubChem CID 137367728) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
PubChem CID137367728
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2CCCOCCCO
InChIInChI=1S/C16H19BrN2O2/c1-12-8-16-14(9-13(12)10-18)15(17)11-19(16)4-2-6-21-7-3-5-20/h8-9,11,20H,2-7H2,1H3
InChIKeyFSBWKAUHQBFXBG-UHFFFAOYSA-N
XLogP3.37
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile (CID 137367728) is 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2CCCOCCCO.
What is the InChIKey of 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The InChIKey is FSBWKAUHQBFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-12-8-16-14(9-13(12)10-18)15(17)11-19(16)4-2-6-21-7-3-5-20/h8-9,11,20H,2-7H2,1H3.
What are the key properties of 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile has a molecular weight of 351.24 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).