[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone

C28H29N3O2S — CID 22513792

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2c(Sc3ccccc3)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1
InChIInChI=1S/C28H29N3O2S/c1-19-8-7-11-25(20(19)2)30-14-16-31(17-15-30)28(32)26-27(34-22-9-5-4-6-10-22)23-13-12-21(33-3)18-24(23)29-26/h4-13,18,29H,14-17H2,1-3H3
InChIKeyRTUAITDWVOQWSJ-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.91
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone (PubChem CID 22513792) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone
PubChem CID22513792
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2c(Sc3ccccc3)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1
InChIInChI=1S/C28H29N3O2S/c1-19-8-7-11-25(20(19)2)30-14-16-31(17-15-30)28(32)26-27(34-22-9-5-4-6-10-22)23-13-12-21(33-3)18-24(23)29-26/h4-13,18,29H,14-17H2,1-3H3
InChIKeyRTUAITDWVOQWSJ-UHFFFAOYSA-N
XLogP5.91
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
CID 113205397
N-benzyl-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513803
(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28633427
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310
6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
6-methoxy-N-(oxolan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513815
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727445
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513831
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone (CID 22513792) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone is COc1ccc2c(Sc3ccccc3)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone?
The InChIKey is RTUAITDWVOQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19-8-7-11-25(20(19)2)30-14-16-31(17-15-30)28(32)26-27(34-22-9-5-4-6-10-22)23-13-12-21(33-3)18-24(23)29-26/h4-13,18,29H,14-17H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone has a molecular weight of 471.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 22513792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).