methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate

C27H24ClNO5S — CID 51030764

IUPACmethyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C27H24ClNO5S/c1-27(2)16-34-25-11-9-22(15-23(25)27)35(31,32)29-21(14-19-13-20(28)8-10-24(19)29)12-17-4-6-18(7-5-17)26(30)33-3/h4-11,13-15H,12,16H2,1-3H3
InChIKeyYIKZYNIZXRQMHM-UHFFFAOYSA-N
MW510.01 g/mol
LogP5.58
Rot. Bonds5

About methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate

methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate (PubChem CID 51030764) has the molecular formula C27H24ClNO5S and a molecular weight of 510.01 g/mol. Its IUPAC name is methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate
PubChem CID51030764
Molecular FormulaC27H24ClNO5S
Molecular Weight510.01 g/mol
Exact Mass509.11
IUPAC Namemethyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C27H24ClNO5S/c1-27(2)16-34-25-11-9-22(15-23(25)27)35(31,32)29-21(14-19-13-20(28)8-10-24(19)29)12-17-4-6-18(7-5-17)26(30)33-3/h4-11,13-15H,12,16H2,1-3H3
InChIKeyYIKZYNIZXRQMHM-UHFFFAOYSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
CID 68675545
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662856
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 130432936
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
N,3,3-trimethyl-2H-1-benzofuran-6-sulfonamide
CID 125457647
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860304
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate (CID 51030764) is methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc3c(c2)C(C)(C)CO3)cc1.
What is the InChIKey of methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate?
The InChIKey is YIKZYNIZXRQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO5S/c1-27(2)16-34-25-11-9-22(15-23(25)27)35(31,32)29-21(14-19-13-20(28)8-10-24(19)29)12-17-4-6-18(7-5-17)26(30)33-3/h4-11,13-15H,12,16H2,1-3H3.
What are the key properties of methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate?
methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate has a molecular weight of 510.01 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]indol-2-yl]methyl]benzoate is sourced from PubChem (CID 51030764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).