methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate

C31H32N2O4S — CID 19603793

IUPACmethyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2ccc3oc(-c4nc(C(C)(C)C)cs4)cc3c2)c2ccc(OCC3CC3)cc12
InChIInChI=1S/C31H32N2O4S/c1-31(2,3)28-18-38-30(32-28)27-12-21-11-20(7-10-26(21)37-27)15-33-16-22(13-29(34)35-4)24-14-23(8-9-25(24)33)36-17-19-5-6-19/h7-12,14,16,18-19H,5-6,13,15,17H2,1-4H3
InChIKeyRHASCTQFWXGPMC-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.36
Rot. Bonds8

About methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate

methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate (PubChem CID 19603793) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate
PubChem CID19603793
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Namemethyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2ccc3oc(-c4nc(C(C)(C)C)cs4)cc3c2)c2ccc(OCC3CC3)cc12
InChIInChI=1S/C31H32N2O4S/c1-31(2,3)28-18-38-30(32-28)27-12-21-11-20(7-10-26(21)37-27)15-33-16-22(13-29(34)35-4)24-14-23(8-9-25(24)33)36-17-19-5-6-19/h7-12,14,16,18-19H,5-6,13,15,17H2,1-4H3
InChIKeyRHASCTQFWXGPMC-UHFFFAOYSA-N
XLogP7.36
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate with MolForge

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Related Compounds

acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid
CID 19603821
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile
CID 19603775
2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indol-5-yl]oxyacetic acid
CID 91143597
2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid
CID 19603663
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile
CID 19603755
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
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide
CID 19603751
[2-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]methanol
CID 54324997
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
CID 142706814
methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
CID 51038976
4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole
CID 19092725

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate (CID 19603793) is methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate is COC(=O)Cc1cn(Cc2ccc3oc(-c4nc(C(C)(C)C)cs4)cc3c2)c2ccc(OCC3CC3)cc12.
What is the InChIKey of methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate?
The InChIKey is RHASCTQFWXGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-31(2,3)28-18-38-30(32-28)27-12-21-11-20(7-10-26(21)37-27)15-33-16-22(13-29(34)35-4)24-14-23(8-9-25(24)33)36-17-19-5-6-19/h7-12,14,16,18-19H,5-6,13,15,17H2,1-4H3.
What are the key properties of methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate?
methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate has a molecular weight of 528.67 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetate is sourced from PubChem (CID 19603793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).