3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

C26H29N3O — CID 67343912

IUPAC3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cc(C#N)cc(-c3ccc4[nH]cc(C(=O)C(C)(C)C)c4c3)c2)C1
InChIInChI=1S/C26H29N3O/c1-25(2,3)24(30)22-15-28-23-7-6-18(13-21(22)23)19-10-17(14-27)11-20(12-19)29-9-8-26(4,5)16-29/h6-7,10-13,15,28H,8-9,16H2,1-5H3
InChIKeyYKLIAWMDSSQQHQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.17
Rot. Bonds3

About 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 67343912) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID67343912
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cc(C#N)cc(-c3ccc4[nH]cc(C(=O)C(C)(C)C)c4c3)c2)C1
InChIInChI=1S/C26H29N3O/c1-25(2,3)24(30)22-15-28-23-7-6-18(13-21(22)23)19-10-17(14-27)11-20(12-19)29-9-8-26(4,5)16-29/h6-7,10-13,15,28H,8-9,16H2,1-5H3
InChIKeyYKLIAWMDSSQQHQ-UHFFFAOYSA-N
XLogP6.17
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 67343912) is 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1(C)CCN(c2cc(C#N)cc(-c3ccc4[nH]cc(C(=O)C(C)(C)C)c4c3)c2)C1.
What is the InChIKey of 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is YKLIAWMDSSQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-25(2,3)24(30)22-15-28-23-7-6-18(13-21(22)23)19-10-17(14-27)11-20(12-19)29-9-8-26(4,5)16-29/h6-7,10-13,15,28H,8-9,16H2,1-5H3.
What are the key properties of 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 399.54 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-5-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 67343912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).