[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate

C28H32N2O4S — CID 91496575

IUPAC[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate
SMILESCCCc1cc(-c2nc(CC)cs2)ccc1OCCCOc1ccc2c(ccn2OC(=O)CC)c1
InChIInChI=1S/C28H32N2O4S/c1-4-8-21-17-22(28-29-23(5-2)19-35-28)9-12-26(21)33-16-7-15-32-24-10-11-25-20(18-24)13-14-30(25)34-27(31)6-3/h9-14,17-19H,4-8,15-16H2,1-3H3
InChIKeySGRUDSBJPUMPNB-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.49
Rot. Bonds12

About [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate

[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate (PubChem CID 91496575) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate.

Molecular Properties

Compound Name[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate
PubChem CID91496575
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate
SMILESCCCc1cc(-c2nc(CC)cs2)ccc1OCCCOc1ccc2c(ccn2OC(=O)CC)c1
InChIInChI=1S/C28H32N2O4S/c1-4-8-21-17-22(28-29-23(5-2)19-35-28)9-12-26(21)33-16-7-15-32-24-10-11-25-20(18-24)13-14-30(25)34-27(31)6-3/h9-14,17-19H,4-8,15-16H2,1-3H3
InChIKeySGRUDSBJPUMPNB-UHFFFAOYSA-N
XLogP6.49
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetate
CID 11540636
(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-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 86898181
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid
CID 166044916
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 26881766
3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
CID 11540431
1-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543420
methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
CID 11519200
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799785

Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate?
The IUPAC name of [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate (CID 91496575) is [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate.
What is the SMILES notation for [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate?
The canonical SMILES for [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate is CCCc1cc(-c2nc(CC)cs2)ccc1OCCCOc1ccc2c(ccn2OC(=O)CC)c1.
What is the InChIKey of [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate?
The InChIKey is SGRUDSBJPUMPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-4-8-21-17-22(28-29-23(5-2)19-35-28)9-12-26(21)33-16-7-15-32-24-10-11-25-20(18-24)13-14-30(25)34-27(31)6-3/h9-14,17-19H,4-8,15-16H2,1-3H3.
What are the key properties of [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate?
[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate has a molecular weight of 492.64 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate is sourced from PubChem (CID 91496575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).