3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile

C18H19BrN2O2 — CID 130201613

IUPAC3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H19BrN2O2/c1-12-8-17-15(9-13(12)10-20)16(19)11-21(17)14-2-4-18(5-3-14)22-6-7-23-18/h8-9,11,14H,2-7H2,1H3
InChIKeyPDGLLZDFUXUBIT-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.44
Rot. Bonds1

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile (PubChem CID 130201613) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile
PubChem CID130201613
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H19BrN2O2/c1-12-8-17-15(9-13(12)10-20)16(19)11-21(17)14-2-4-18(5-3-14)22-6-7-23-18/h8-9,11,14H,2-7H2,1H3
InChIKeyPDGLLZDFUXUBIT-UHFFFAOYSA-N
XLogP4.44
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile (CID 130201613) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile?
The InChIKey is PDGLLZDFUXUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12-8-17-15(9-13(12)10-20)16(19)11-21(17)14-2-4-18(5-3-14)22-6-7-23-18/h8-9,11,14H,2-7H2,1H3.
What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile?
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile has a molecular weight of 375.27 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 130201613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).