ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate

C34H36N2O3S — CID 15288048

IUPACethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(OCc3csc(-c4ccccc4)n3)cc12
InChIInChI=1S/C34H36N2O3S/c1-6-38-32(37)19-29-23(2)36(20-24-12-14-26(15-13-24)34(3,4)5)31-17-16-28(18-30(29)31)39-21-27-22-40-33(35-27)25-10-8-7-9-11-25/h7-18,22H,6,19-21H2,1-5H3
InChIKeyFPBLLMXUIJAEMS-UHFFFAOYSA-N
MW552.74 g/mol
LogP8.10
Rot. Bonds9

About ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate

ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate (PubChem CID 15288048) has the molecular formula C34H36N2O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate
PubChem CID15288048
Molecular FormulaC34H36N2O3S
Molecular Weight552.74 g/mol
Exact Mass552.24
IUPAC Nameethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(OCc3csc(-c4ccccc4)n3)cc12
InChIInChI=1S/C34H36N2O3S/c1-6-38-32(37)19-29-23(2)36(20-24-12-14-26(15-13-24)34(3,4)5)31-17-16-28(18-30(29)31)39-21-27-22-40-33(35-27)25-10-8-7-9-11-25/h7-18,22H,6,19-21H2,1-5H3
InChIKeyFPBLLMXUIJAEMS-UHFFFAOYSA-N
XLogP8.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid
CID 54506418
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728
4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
CID 19603706
5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3434581
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate (CID 15288048) is ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate is CCOC(=O)Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(OCc3csc(-c4ccccc4)n3)cc12.
What is the InChIKey of ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate?
The InChIKey is FPBLLMXUIJAEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3S/c1-6-38-32(37)19-29-23(2)36(20-24-12-14-26(15-13-24)34(3,4)5)31-17-16-28(18-30(29)31)39-21-27-22-40-33(35-27)25-10-8-7-9-11-25/h7-18,22H,6,19-21H2,1-5H3.
What are the key properties of ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate?
ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate has a molecular weight of 552.74 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate is sourced from PubChem (CID 15288048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).