3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane

C21H27BrN2O — CID 142503383

IUPAC3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane
SMILESCC.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CCCO2)CC1
InChIInChI=1S/C19H21BrN2O.C2H6/c1-13-9-18-16(10-14(13)11-21)17(20)12-22(18)15-3-6-19(7-4-15)5-2-8-23-19;1-2/h9-10,12,15H,2-8H2,1H3;1-2H3
InChIKeyGSFKMANKDZVQLD-UHFFFAOYSA-N
MW403.36 g/mol
LogP6.27
Rot. Bonds1

About 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane

3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane (PubChem CID 142503383) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane.

Molecular Properties

Compound Name3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane
PubChem CID142503383
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane
SMILESCC.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CCCO2)CC1
InChIInChI=1S/C19H21BrN2O.C2H6/c1-13-9-18-16(10-14(13)11-21)17(20)12-22(18)15-3-6-19(7-4-15)5-2-8-23-19;1-2/h9-10,12,15H,2-8H2,1H3;1-2H3
InChIKeyGSFKMANKDZVQLD-UHFFFAOYSA-N
XLogP6.27
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane?
The IUPAC name of 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane (CID 142503383) is 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane.
What is the SMILES notation for 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane?
The canonical SMILES for 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane is CC.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CCCO2)CC1.
What is the InChIKey of 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane?
The InChIKey is GSFKMANKDZVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O.C2H6/c1-13-9-18-16(10-14(13)11-21)17(20)12-22(18)15-3-6-19(7-4-15)5-2-8-23-19;1-2/h9-10,12,15H,2-8H2,1H3;1-2H3.
What are the key properties of 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane?
3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane has a molecular weight of 403.36 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane is sourced from PubChem (CID 142503383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).