3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile

C27H38ClN3O2 — CID 129115147

IUPAC3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile
SMILESCC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(OC(C)C)c(Cl)c23)C(CC(C)(C)C#N)C1
InChIInChI=1S/C27H38ClN3O2/c1-16(2)33-23-9-8-22-25(26(23)28)21(14-30-22)18(4)12-24(32)31-19(5)10-17(3)11-20(31)13-27(6,7)15-29/h8-9,14,16-20,30H,10-13H2,1-7H3
InChIKeyCNTRKIIRAOZBDL-UHFFFAOYSA-N
MW472.07 g/mol
LogP7.06
Rot. Bonds7

About 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile

3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 129115147) has the molecular formula C27H38ClN3O2 and a molecular weight of 472.07 g/mol. Its IUPAC name is 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile
PubChem CID129115147
Molecular FormulaC27H38ClN3O2
Molecular Weight472.07 g/mol
Exact Mass471.27
IUPAC Name3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile
SMILESCC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(OC(C)C)c(Cl)c23)C(CC(C)(C)C#N)C1
InChIInChI=1S/C27H38ClN3O2/c1-16(2)33-23-9-8-22-25(26(23)28)21(14-30-22)18(4)12-24(32)31-19(5)10-17(3)11-20(31)13-27(6,7)15-29/h8-9,14,16-20,30H,10-13H2,1-7H3
InChIKeyCNTRKIIRAOZBDL-UHFFFAOYSA-N
XLogP7.06
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile (CID 129115147) is 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile is CC1CC(C)N(C(=O)CC(C)c2c[nH]c3ccc(OC(C)C)c(Cl)c23)C(CC(C)(C)C#N)C1.
What is the InChIKey of 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile?
The InChIKey is CNTRKIIRAOZBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O2/c1-16(2)33-23-9-8-22-25(26(23)28)21(14-30-22)18(4)12-24(32)31-19(5)10-17(3)11-20(31)13-27(6,7)15-29/h8-9,14,16-20,30H,10-13H2,1-7H3.
What are the key properties of 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile?
3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 472.07 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 129115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).