(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone

C23H29N3OS — CID 22017548

IUPAC(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
SMILESCc1[nH]c2c(C(=O)N3CCN(C(C)C(C)c4cccs4)CC3)cccc2c1C
InChIInChI=1S/C23H29N3OS/c1-15-17(3)24-22-19(15)7-5-8-20(22)23(27)26-12-10-25(11-13-26)18(4)16(2)21-9-6-14-28-21/h5-9,14,16,18,24H,10-13H2,1-4H3
InChIKeyRATMLJZIFZPFOI-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.80
Rot. Bonds4

About (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone

(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone (PubChem CID 22017548) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
PubChem CID22017548
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
SMILESCc1[nH]c2c(C(=O)N3CCN(C(C)C(C)c4cccs4)CC3)cccc2c1C
InChIInChI=1S/C23H29N3OS/c1-15-17(3)24-22-19(15)7-5-8-20(22)23(27)26-12-10-25(11-13-26)18(4)16(2)21-9-6-14-28-21/h5-9,14,16,18,24H,10-13H2,1-4H3
InChIKeyRATMLJZIFZPFOI-UHFFFAOYSA-N
XLogP4.80
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2,3-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-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78853382
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38472860
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78852290
(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963749
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
2,3-dimethyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]-1H-indole-7-carboxamide
CID 42461714
(2,3-dimethyl-1H-indol-7-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31999452
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone (CID 22017548) is (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone is Cc1[nH]c2c(C(=O)N3CCN(C(C)C(C)c4cccs4)CC3)cccc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone?
The InChIKey is RATMLJZIFZPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-15-17(3)24-22-19(15)7-5-8-20(22)23(27)26-12-10-25(11-13-26)18(4)16(2)21-9-6-14-28-21/h5-9,14,16,18,24H,10-13H2,1-4H3.
What are the key properties of (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone?
(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone has a molecular weight of 395.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 22017548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).