2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one

C24H31N3O2S — CID 126799309

IUPAC2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C24H31N3O2S/c1-4-7-16(2)23(28)27-15-30-14-21(27)24(29)26-12-10-18(11-13-26)22-17(3)25-20-9-6-5-8-19(20)22/h5-9,18,21,25H,4,10-15H2,1-3H3
InChIKeyGIRCSCFURLNXGS-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.44
Rot. Bonds4

About 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one

2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one (PubChem CID 126799309) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one
PubChem CID126799309
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C24H31N3O2S/c1-4-7-16(2)23(28)27-15-30-14-21(27)24(29)26-12-10-18(11-13-26)22-17(3)25-20-9-6-5-8-19(20)22/h5-9,18,21,25H,4,10-15H2,1-3H3
InChIKeyGIRCSCFURLNXGS-UHFFFAOYSA-N
XLogP4.44
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328
[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 113087329
4-(2-methyl-1H-indol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113087330
2-(2-fluorophenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087318
2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
(4S)-3-[(Z)-2-methylpent-2-enoyl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 95293035
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60552261
5-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]pentan-1-ol
CID 110923848
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-quinolin-8-ylethanone
CID 86821360
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
(2R)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 52537917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one (CID 126799309) is 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one is CCC=C(C)C(=O)N1CSCC1C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one?
The InChIKey is GIRCSCFURLNXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-4-7-16(2)23(28)27-15-30-14-21(27)24(29)26-12-10-18(11-13-26)22-17(3)25-20-9-6-5-8-19(20)22/h5-9,18,21,25H,4,10-15H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one?
2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one has a molecular weight of 425.60 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pent-2-en-1-one is sourced from PubChem (CID 126799309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).