2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H21N5O — CID 78852290

IUPAC2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1[nH]c2c(C(=O)N3CCN(c4ncccc4C#N)CC3)cccc2c1C
InChIInChI=1S/C21H21N5O/c1-14-15(2)24-19-17(14)6-3-7-18(19)21(27)26-11-9-25(10-12-26)20-16(13-22)5-4-8-23-20/h3-8,24H,9-12H2,1-2H3
InChIKeyPNRLGEIJJDFIQV-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds2

About 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78852290) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID78852290
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1[nH]c2c(C(=O)N3CCN(c4ncccc4C#N)CC3)cccc2c1C
InChIInChI=1S/C21H21N5O/c1-14-15(2)24-19-17(14)6-3-7-18(19)21(27)26-11-9-25(10-12-26)20-16(13-22)5-4-8-23-20/h3-8,24H,9-12H2,1-2H3
InChIKeyPNRLGEIJJDFIQV-UHFFFAOYSA-N
XLogP3.01
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
2-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 70730012
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
2-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 70707308
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 72848556
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 77085610
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 78852290) is 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is Cc1[nH]c2c(C(=O)N3CCN(c4ncccc4C#N)CC3)cccc2c1C.
What is the InChIKey of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PNRLGEIJJDFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14-15(2)24-19-17(14)6-3-7-18(19)21(27)26-11-9-25(10-12-26)20-16(13-22)5-4-8-23-20/h3-8,24H,9-12H2,1-2H3.
What are the key properties of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78852290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).