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

C24H26N4O2 — CID 78853382

IUPAC2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cc1
InChIInChI=1S/C24H26N4O2/c1-16-17(2)26-23-20(16)5-4-6-21(23)24(29)28-13-11-27(12-14-28)22(15-25)18-7-9-19(30-3)10-8-18/h4-10,22,26H,11-14H2,1-3H3
InChIKeyIZQCZZKTNXTOBM-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.82
Rot. Bonds4

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

2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78853382) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78853382
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cc1
InChIInChI=1S/C24H26N4O2/c1-16-17(2)26-23-20(16)5-4-6-21(23)24(29)28-13-11-27(12-14-28)22(15-25)18-7-9-19(30-3)10-8-18/h4-10,22,26H,11-14H2,1-3H3
InChIKeyIZQCZZKTNXTOBM-UHFFFAOYSA-N
XLogP3.82
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.82
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

(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
CID 22017548
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 72848556
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78852290
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78864586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78853382) is 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cc1.
What is the InChIKey of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is IZQCZZKTNXTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-17(2)26-23-20(16)5-4-6-21(23)24(29)28-13-11-27(12-14-28)22(15-25)18-7-9-19(30-3)10-8-18/h4-10,22,26H,11-14H2,1-3H3.
What are the key properties of 2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.82, 4 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]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78853382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).