4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole

C27H25N3OS — CID 118967113

IUPAC4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C27H25N3OS/c1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19/h5-15,17H,4,16H2,1-3H3
InChIKeyWLCCVDWUIHYWDB-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.75
Rot. Bonds6

About 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 118967113) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID118967113
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C27H25N3OS/c1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19/h5-15,17H,4,16H2,1-3H3
InChIKeyWLCCVDWUIHYWDB-UHFFFAOYSA-N
XLogP6.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 118967113) is 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole is CCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is WLCCVDWUIHYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19/h5-15,17H,4,16H2,1-3H3.
What are the key properties of 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 439.58 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 118967113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).