tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid

C24H23N3O7S — CID 67808595

IUPACtert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C22H21N3O3S.C2H2O4/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14;3-1(4)2(5)6/h4-13,20,24H,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFNXGDDFLJDPAE-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid

tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid (PubChem CID 67808595) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
PubChem CID67808595
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Nametert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C22H21N3O3S.C2H2O4/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14;3-1(4)2(5)6/h4-13,20,24H,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFNXGDDFLJDPAE-UHFFFAOYSA-N
XLogP4.03
TPSA147.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
CID 67806966
tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
CID 67808417
benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
CID 67901925
tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67834627
(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67809611
N,N-dimethyl-6-phenylmethoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxamide;oxalic acid
CID 67809642
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
CID 10478363
tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 101385624
tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
CID 146249500
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035
N,N-dimethyl-3-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indole-1-carboxamide
CID 57303606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid (CID 67808595) is tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid is CC(C)(C)OC(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?
The InChIKey is QFNXGDDFLJDPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.C2H2O4/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14;3-1(4)2(5)6/h4-13,20,24H,1-3H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?
tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid has a molecular weight of 497.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid is sourced from PubChem (CID 67808595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).