tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate

C22H23N3O3S — CID 67834234

IUPACtert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]c2ccccc2c1C(=O)C1CSN(c2cccnc2)C1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)19-18(16-8-4-5-9-17(16)24-19)20(26)14-12-25(29-13-14)15-7-6-10-23-11-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyXJCXHAUHPMSVHL-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate

tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate (PubChem CID 67834234) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate
PubChem CID67834234
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nametert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]c2ccccc2c1C(=O)C1CSN(c2cccnc2)C1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)19-18(16-8-4-5-9-17(16)24-19)20(26)14-12-25(29-13-14)15-7-6-10-23-11-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyXJCXHAUHPMSVHL-UHFFFAOYSA-N
XLogP4.49
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indol-2-yl]acetate
CID 67835010
6-[(4-fluorophenyl)methoxy]-N,N-dimethyl-3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxamide
CID 67834345
N,N,2,5-tetramethyl-3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-4-carboxamide
CID 67834298
tert-butyl 4-(2-methyl-1H-indole-3-carbonyl)-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
CID 57053887
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide
CID 67835593
tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate
CID 15069639
2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole
CID 69460527
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl 3-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)azetidine-1-carboxylate
CID 68515901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate (CID 67834234) is tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate is CC(C)(C)OC(=O)c1[nH]c2ccccc2c1C(=O)C1CSN(c2cccnc2)C1.
What is the InChIKey of tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate?
The InChIKey is XJCXHAUHPMSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)19-18(16-8-4-5-9-17(16)24-19)20(26)14-12-25(29-13-14)15-7-6-10-23-11-15/h4-11,14,24H,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate?
tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 67834234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).