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

C41H38N6O6S2 — CID 67834627

IUPACtert-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
SMILESCOc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)c[nH]c2c1.COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H23N3O4S.C18H15N3O2S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14;1-23-12-4-5-13-14(9-20-15(13)7-12)17(22)16-10-24-18(21-16)11-3-2-6-19-8-11/h5-13,21,25H,1-4H3;2-10,18,20-21H,1H3
InChIKeyNYCKJZSIXBWGTN-UHFFFAOYSA-N
MW774.93 g/mol
LogP8.52
Rot. Bonds8

About 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

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 (PubChem CID 67834627) has the molecular formula C41H38N6O6S2 and a molecular weight of 774.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67834627
Molecular FormulaC41H38N6O6S2
Molecular Weight774.93 g/mol
Exact Mass774.23
IUPAC Nametert-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
SMILESCOc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)c[nH]c2c1.COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H23N3O4S.C18H15N3O2S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14;1-23-12-4-5-13-14(9-20-15(13)7-12)17(22)16-10-24-18(21-16)11-3-2-6-19-8-11/h5-13,21,25H,1-4H3;2-10,18,20-21H,1H3
InChIKeyNYCKJZSIXBWGTN-UHFFFAOYSA-N
XLogP8.52
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)c[nH]c2c1.COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 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?
The InChIKey is NYCKJZSIXBWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S.C18H15N3O2S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14;1-23-12-4-5-13-14(9-20-15(13)7-12)17(22)16-10-24-18(21-16)11-3-2-6-19-8-11/h5-13,21,25H,1-4H3;2-10,18,20-21H,1H3.
What are the key properties of 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?
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 has a molecular weight of 774.93 g/mol, XLogP of 8.52, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67834627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).