2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol

C26H30N2O4S — CID 142965251

IUPAC2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol
SMILESCO.Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)c(C)cn4CC=O)cc2)sc1C
InChIInChI=1S/C25H26N2O3S.CH4O/c1-17-16-27(11-12-28)24-10-9-22(15-23(17)24)30-14-4-13-29-21-7-5-20(6-8-21)25-26-18(2)19(3)31-25;1-2/h5-10,12,15-16H,4,11,13-14H2,1-3H3;2H,1H3
InChIKeyAUDDYGCBEGFPBR-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.35
Rot. Bonds9

About 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol

2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol (PubChem CID 142965251) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol
PubChem CID142965251
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol
SMILESCO.Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)c(C)cn4CC=O)cc2)sc1C
InChIInChI=1S/C25H26N2O3S.CH4O/c1-17-16-27(11-12-28)24-10-9-22(15-23(17)24)30-14-4-13-29-21-7-5-20(6-8-21)25-26-18(2)19(3)31-25;1-2/h5-10,12,15-16H,4,11,13-14H2,1-3H3;2H,1H3
InChIKeyAUDDYGCBEGFPBR-UHFFFAOYSA-N
XLogP5.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid
CID 158219248
2-(5-fluoro-3-methylindol-1-yl)acetaldehyde
CID 83829697
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42261961
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-butoxy-5-(4,5-dimethyl-1,3-thiazol-2-yl)aniline
CID 82152374
4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde
CID 83967549
2-[4-methyl-2-(4-propoxyphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82427117
2-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]indol-1-yl]acetic acid
CID 11349905
4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
CID 21313618
2-(4-ethoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887536
[2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 59457474
2-(4-ethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 80503622

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol?
The IUPAC name of 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol (CID 142965251) is 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol.
What is the SMILES notation for 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol?
The canonical SMILES for 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol is CO.Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)c(C)cn4CC=O)cc2)sc1C.
What is the InChIKey of 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol?
The InChIKey is AUDDYGCBEGFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S.CH4O/c1-17-16-27(11-12-28)24-10-9-22(15-23(17)24)30-14-4-13-29-21-7-5-20(6-8-21)25-26-18(2)19(3)31-25;1-2/h5-10,12,15-16H,4,11,13-14H2,1-3H3;2H,1H3.
What are the key properties of 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol?
2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol has a molecular weight of 466.60 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol is sourced from PubChem (CID 142965251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).