4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile

C23H20N6O — CID 167748683

IUPAC4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile
SMILESCn1c(C(=O)N2CCC(n3cc(-c4ccc(C#N)cc4)nn3)C2)cc2ccccc21
InChIInChI=1S/C23H20N6O/c1-27-21-5-3-2-4-18(21)12-22(27)23(30)28-11-10-19(14-28)29-15-20(25-26-29)17-8-6-16(13-24)7-9-17/h2-9,12,15,19H,10-11,14H2,1H3
InChIKeyPNCRKUDRMZYKCL-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.40
Rot. Bonds3

About 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile

4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile (PubChem CID 167748683) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile
PubChem CID167748683
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile
SMILESCn1c(C(=O)N2CCC(n3cc(-c4ccc(C#N)cc4)nn3)C2)cc2ccccc21
InChIInChI=1S/C23H20N6O/c1-27-21-5-3-2-4-18(21)12-22(27)23(30)28-11-10-19(14-28)29-15-20(25-26-29)17-8-6-16(13-24)7-9-17/h2-9,12,15,19H,10-11,14H2,1H3
InChIKeyPNCRKUDRMZYKCL-UHFFFAOYSA-N
XLogP3.40
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
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3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 99757556
3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 86264912
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(2-methylquinolin-8-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150011
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986548

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile (CID 167748683) is 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile is Cn1c(C(=O)N2CCC(n3cc(-c4ccc(C#N)cc4)nn3)C2)cc2ccccc21.
What is the InChIKey of 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile?
The InChIKey is PNCRKUDRMZYKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-27-21-5-3-2-4-18(21)12-22(27)23(30)28-11-10-19(14-28)29-15-20(25-26-29)17-8-6-16(13-24)7-9-17/h2-9,12,15,19H,10-11,14H2,1H3.
What are the key properties of 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile?
4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 167748683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).