1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

C85H78ClFN4O16S — CID 159464184

IUPAC1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESC=Cc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.O=C(O)C1Cc2ccn(C(=O)c3ccccc3)c2C1
InChIInChI=1S/C20H17FO3S.C18H14ClNO4.C17H19NO3.C15H13NO3.C15H15NO3/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11;1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;17-14(10-4-2-1-3-5-10)16-7-6-11-8-12(15(18)19)9-13(11)16;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-10H,11H2,1-2H3,(H,22,23);2-7,9-10H,8H2,1H3,(H,21,22);3,5-7,18H,1,4,8-10H2,2H3,(H,19,20);1-7,12H,8-9H2,(H,18,19);3-8H,9H2,1-2H3,(H,17,18)/b17-9-;;;;
InChIKeyLUYWXLSRGNCMHK-CUDCVOPCSA-N
MW1498.09 g/mol
LogP15.62
Rot. Bonds18

About 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (PubChem CID 159464184) has the molecular formula C85H78ClFN4O16S and a molecular weight of 1498.09 g/mol. Its IUPAC name is 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
PubChem CID159464184
Molecular FormulaC85H78ClFN4O16S
Molecular Weight1498.09 g/mol
Exact Mass1496.48
IUPAC Name1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESC=Cc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.O=C(O)C1Cc2ccn(C(=O)c3ccccc3)c2C1
InChIInChI=1S/C20H17FO3S.C18H14ClNO4.C17H19NO3.C15H13NO3.C15H15NO3/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11;1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;17-14(10-4-2-1-3-5-10)16-7-6-11-8-12(15(18)19)9-13(11)16;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-10H,11H2,1-2H3,(H,22,23);2-7,9-10H,8H2,1H3,(H,21,22);3,5-7,18H,1,4,8-10H2,2H3,(H,19,20);1-7,12H,8-9H2,(H,18,19);3-8H,9H2,1-2H3,(H,17,18)/b17-9-;;;;
InChIKeyLUYWXLSRGNCMHK-CUDCVOPCSA-N
XLogP15.62
TPSA303.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001498.09
LogP ≤ 515.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (CID 159464184) is 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is C=Cc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.O=C(O)C1Cc2ccn(C(=O)c3ccccc3)c2C1.
What is the InChIKey of 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The InChIKey is LUYWXLSRGNCMHK-CUDCVOPCSA-N. The full InChI is InChI=1S/C20H17FO3S.C18H14ClNO4.C17H19NO3.C15H13NO3.C15H15NO3/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11;1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;17-14(10-4-2-1-3-5-10)16-7-6-11-8-12(15(18)19)9-13(11)16;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-10H,11H2,1-2H3,(H,22,23);2-7,9-10H,8H2,1H3,(H,21,22);3,5-7,18H,1,4,8-10H2,2H3,(H,19,20);1-7,12H,8-9H2,(H,18,19);3-8H,9H2,1-2H3,(H,17,18)/b17-9-;;;;.
What are the key properties of 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid has a molecular weight of 1498.09 g/mol, XLogP of 15.62, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5,6-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylic acid;2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid;2-(8-ethenyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 159464184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).