3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile

C29H29N3 — CID 11486935

IUPAC3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile
SMILESCc1cccc(C)c1C1CCN(Cc2c(-c3ccccc3)[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C29H29N3/c1-20-7-6-8-21(2)28(20)23-13-15-32(16-14-23)19-26-25-12-11-22(18-30)17-27(25)31-29(26)24-9-4-3-5-10-24/h3-12,17,23,31H,13-16,19H2,1-2H3
InChIKeyKZTPVBBQRXZNHA-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.70
Rot. Bonds4

About 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile

3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile (PubChem CID 11486935) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile
PubChem CID11486935
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC Name3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile
SMILESCc1cccc(C)c1C1CCN(Cc2c(-c3ccccc3)[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C29H29N3/c1-20-7-6-8-21(2)28(20)23-13-15-32(16-14-23)19-26-25-12-11-22(18-30)17-27(25)31-29(26)24-9-4-3-5-10-24/h3-12,17,23,31H,13-16,19H2,1-2H3
InChIKeyKZTPVBBQRXZNHA-UHFFFAOYSA-N
XLogP6.70
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile (CID 11486935) is 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile is Cc1cccc(C)c1C1CCN(Cc2c(-c3ccccc3)[nH]c3cc(C#N)ccc23)CC1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile?
The InChIKey is KZTPVBBQRXZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3/c1-20-7-6-8-21(2)28(20)23-13-15-32(16-14-23)19-26-25-12-11-22(18-30)17-27(25)31-29(26)24-9-4-3-5-10-24/h3-12,17,23,31H,13-16,19H2,1-2H3.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile?
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 11486935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).