[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

C21H29N3OS — CID 74238897

IUPAC[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(C4CCSCC4)CC3)[nH]c12
InChIInChI=1S/C21H29N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-10-8-23(9-11-24)17-6-12-26-13-7-17/h4-5,17,22H,6-13H2,1-3H3
InChIKeyHYFXZGVCQFYMJQ-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.75
Rot. Bonds2

About [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (PubChem CID 74238897) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
PubChem CID74238897
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(C4CCSCC4)CC3)[nH]c12
InChIInChI=1S/C21H29N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-10-8-23(9-11-24)17-6-12-26-13-7-17/h4-5,17,22H,6-13H2,1-3H3
InChIKeyHYFXZGVCQFYMJQ-UHFFFAOYSA-N
XLogP3.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70731737
(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 74244391
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97149989
[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 133123045
furan-2-yl-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 131940830
[(3R)-3-phenylpiperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97140510
[2-(trifluoromethyl)morpholin-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 56865765
[3-(2-methoxyphenoxy)azetidin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70716899
[5-(methoxymethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 72871979
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
N-[(1R,3R)-3-aminocyclopentyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
CID 56861965

Frequently Asked Questions

What is the IUPAC name of [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (CID 74238897) is [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCN(C4CCSCC4)CC3)[nH]c12.
What is the InChIKey of [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The InChIKey is HYFXZGVCQFYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-10-8-23(9-11-24)17-6-12-26-13-7-17/h4-5,17,22H,6-13H2,1-3H3.
What are the key properties of [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone has a molecular weight of 371.55 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 74238897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).