3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile

C16H18N2O2 — CID 657594

IUPAC3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile
SMILESCC1(Cc2cn(CCC#N)c3ccccc23)OCCO1
InChIInChI=1S/C16H18N2O2/c1-16(19-9-10-20-16)11-13-12-18(8-4-7-17)15-6-3-2-5-14(13)15/h2-3,5-6,12H,4,8-11H2,1H3
InChIKeyGBCQTBZAGQKBSG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.86
Rot. Bonds4

About 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile

3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile (PubChem CID 657594) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile
PubChem CID657594
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile
SMILESCC1(Cc2cn(CCC#N)c3ccccc23)OCCO1
InChIInChI=1S/C16H18N2O2/c1-16(19-9-10-20-16)11-13-12-18(8-4-7-17)15-6-3-2-5-14(13)15/h2-3,5-6,12H,4,8-11H2,1H3
InChIKeyGBCQTBZAGQKBSG-UHFFFAOYSA-N
XLogP2.86
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile (CID 657594) is 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile is CC1(Cc2cn(CCC#N)c3ccccc23)OCCO1.
What is the InChIKey of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile?
The InChIKey is GBCQTBZAGQKBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(19-9-10-20-16)11-13-12-18(8-4-7-17)15-6-3-2-5-14(13)15/h2-3,5-6,12H,4,8-11H2,1H3.
What are the key properties of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile?
3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 657594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).