2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole

C22H20N4O2S — CID 155815013

IUPAC2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole
SMILESCOCCn1cc(-c2nc(-c3cc4cccnc4[nH]3)cs2)c2cc(OC)ccc21
InChIInChI=1S/C22H20N4O2S/c1-27-9-8-26-12-17(16-11-15(28-2)5-6-20(16)26)22-25-19(13-29-22)18-10-14-4-3-7-23-21(14)24-18/h3-7,10-13H,8-9H2,1-2H3,(H,23,24)
InChIKeyQVYRIXUKKQHBJC-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.96
Rot. Bonds6

About 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole

2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole (PubChem CID 155815013) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole
PubChem CID155815013
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole
SMILESCOCCn1cc(-c2nc(-c3cc4cccnc4[nH]3)cs2)c2cc(OC)ccc21
InChIInChI=1S/C22H20N4O2S/c1-27-9-8-26-12-17(16-11-15(28-2)5-6-20(16)26)22-25-19(13-29-22)18-10-14-4-3-7-23-21(14)24-18/h3-7,10-13H,8-9H2,1-2H3,(H,23,24)
InChIKeyQVYRIXUKKQHBJC-UHFFFAOYSA-N
XLogP4.96
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole?
The IUPAC name of 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole (CID 155815013) is 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole is COCCn1cc(-c2nc(-c3cc4cccnc4[nH]3)cs2)c2cc(OC)ccc21.
What is the InChIKey of 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole?
The InChIKey is QVYRIXUKKQHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-27-9-8-26-12-17(16-11-15(28-2)5-6-20(16)26)22-25-19(13-29-22)18-10-14-4-3-7-23-21(14)24-18/h3-7,10-13H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole?
2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole has a molecular weight of 404.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1,3-thiazole is sourced from PubChem (CID 155815013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).