4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole

C28H23N3O2S — CID 176955721

IUPAC4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole
SMILESC#CCn1cc(-c2nc(-c3c(C)n(CC#C)c4ccc(OC)cc34)cs2)c2ccc(OC)cc21
InChIInChI=1S/C28H23N3O2S/c1-6-12-30-16-23(21-10-8-20(33-5)15-26(21)30)28-29-24(17-34-28)27-18(3)31(13-7-2)25-11-9-19(32-4)14-22(25)27/h1-2,8-11,14-17H,12-13H2,3-5H3
InChIKeyWJIUDQNRVHCILO-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.98
Rot. Bonds6

About 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole

4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole (PubChem CID 176955721) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole
PubChem CID176955721
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC Name4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole
SMILESC#CCn1cc(-c2nc(-c3c(C)n(CC#C)c4ccc(OC)cc34)cs2)c2ccc(OC)cc21
InChIInChI=1S/C28H23N3O2S/c1-6-12-30-16-23(21-10-8-20(33-5)15-26(21)30)28-29-24(17-34-28)27-18(3)31(13-7-2)25-11-9-19(32-4)14-22(25)27/h1-2,8-11,14-17H,12-13H2,3-5H3
InChIKeyWJIUDQNRVHCILO-UHFFFAOYSA-N
XLogP5.98
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzyl-6-methoxyindol-3-yl)-1,3-thiazol-2-amine
CID 2028696
2-(5-methoxy-1-methylindol-3-yl)-4-thiophen-3-yl-1,3-thiazole
CID 155815622
2-(5-methoxy-1-methylindol-3-yl)-4-naphthalen-2-yl-1,3-thiazole
CID 155807224
5-methoxy-1-prop-2-ynylindole
CID 45091362
6,12-bis(4-ethynylphenyl)-2,8-dimethoxy-5,11-bis(prop-2-ynyl)indolo[3,2-b]carbazole
CID 170680369
2-[5-fluoro-1-(2-methoxyethyl)indol-3-yl]-4-thiophen-3-yl-1,3-thiazole
CID 155810537
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82334293
5-ethyl-3-(1-ethyl-6-methoxyindol-3-yl)-1,2,4-oxadiazole
CID 11558110
2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid
CID 67150911
6-(5-methoxy-1,2-dimethylindol-3-yl)pyridin-3-amine
CID 115110619
2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 4167662
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole?
The IUPAC name of 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole (CID 176955721) is 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole is C#CCn1cc(-c2nc(-c3c(C)n(CC#C)c4ccc(OC)cc34)cs2)c2ccc(OC)cc21.
What is the InChIKey of 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole?
The InChIKey is WJIUDQNRVHCILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-6-12-30-16-23(21-10-8-20(33-5)15-26(21)30)28-29-24(17-34-28)27-18(3)31(13-7-2)25-11-9-19(32-4)14-22(25)27/h1-2,8-11,14-17H,12-13H2,3-5H3.
What are the key properties of 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole?
4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole has a molecular weight of 465.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-methyl-1-prop-2-ynylindol-3-yl)-2-(6-methoxy-1-prop-2-ynylindol-3-yl)-1,3-thiazole is sourced from PubChem (CID 176955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).