2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde

C21H21N3O4S — CID 88960233

IUPAC2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde
SMILESCOCc1ccc(Oc2cc(OC)c3[nH]c(C4=NCC(CC=O)S4)cc3c2)cn1
InChIInChI=1S/C21H21N3O4S/c1-26-12-14-3-4-15(10-22-14)28-16-7-13-8-18(24-20(13)19(9-16)27-2)21-23-11-17(29-21)5-6-25/h3-4,6-10,17,24H,5,11-12H2,1-2H3
InChIKeyYHBZIPIXXWFNBO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.96
Rot. Bonds8

About 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde

2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 88960233) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde
PubChem CID88960233
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde
SMILESCOCc1ccc(Oc2cc(OC)c3[nH]c(C4=NCC(CC=O)S4)cc3c2)cn1
InChIInChI=1S/C21H21N3O4S/c1-26-12-14-3-4-15(10-22-14)28-16-7-13-8-18(24-20(13)19(9-16)27-2)21-23-11-17(29-21)5-6-25/h3-4,6-10,17,24H,5,11-12H2,1-2H3
InChIKeyYHBZIPIXXWFNBO-UHFFFAOYSA-N
XLogP3.96
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde (CID 88960233) is 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde is COCc1ccc(Oc2cc(OC)c3[nH]c(C4=NCC(CC=O)S4)cc3c2)cn1.
What is the InChIKey of 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is YHBZIPIXXWFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-12-14-3-4-15(10-22-14)28-16-7-13-8-18(24-20(13)19(9-16)27-2)21-23-11-17(29-21)5-6-25/h3-4,6-10,17,24H,5,11-12H2,1-2H3.
What are the key properties of 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde?
2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 411.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-methoxy-5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 88960233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).