(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone

C20H27N3O2S — CID 74244391

IUPAC(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCN(C4CCSCC4)CC3)c(C)c2c1
InChIInChI=1S/C20H27N3O2S/c1-14-17-13-16(25-2)3-4-18(17)21-19(14)20(24)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h3-4,13,15,21H,5-12H2,1-2H3
InChIKeyTXJZJXLDFZKPCU-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.14
Rot. Bonds3

About (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone

(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone (PubChem CID 74244391) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
PubChem CID74244391
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCN(C4CCSCC4)CC3)c(C)c2c1
InChIInChI=1S/C20H27N3O2S/c1-14-17-13-16(25-2)3-4-18(17)21-19(14)20(24)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h3-4,13,15,21H,5-12H2,1-2H3
InChIKeyTXJZJXLDFZKPCU-UHFFFAOYSA-N
XLogP3.14
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.14
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

[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 74238897
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 56740155
(5-methoxy-3-methyl-1H-indol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119062680
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 74238881
4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
CID 113205397
1'-(5-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 68811952
(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
5-methoxy-2-(piperidine-1-carbonyl)-1H-indole-3-diazonium
CID 10731761
1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 28925113
(5S)-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95711524

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone (CID 74244391) is (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone is COc1ccc2[nH]c(C(=O)N3CCN(C4CCSCC4)CC3)c(C)c2c1.
What is the InChIKey of (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone?
The InChIKey is TXJZJXLDFZKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-17-13-16(25-2)3-4-18(17)21-19(14)20(24)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h3-4,13,15,21H,5-12H2,1-2H3.
What are the key properties of (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone?
(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone has a molecular weight of 373.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 74244391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).