[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid

C62H56Cl3N3O12 — CID 87895876

IUPAC[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid
SMILESCC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C(C)(C)C)c12.Cc1c(C(C(=O)O)C2CCC2)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO4.C22H22ClNO4.C18H14ClNO4/c1-12-19(20(22(27)28)13-4-2-5-13)17-11-16(25)8-9-18(17)24(12)21(26)14-6-3-7-15(23)10-14;1-12-20(28-13(2)25)18-16(9-10-17(26)19(18)22(3,4)5)24(12)21(27)14-7-6-8-15(23)11-14;1-10-14(9-17(22)23)15-8-13(21)5-6-16(15)20(10)18(24)11-3-2-4-12(19)7-11/h3,6-11,13,20,25H,2,4-5H2,1H3,(H,27,28);6-11,26H,1-5H3;2-8,21H,9H2,1H3,(H,22,23)
InChIKeyXZVKWYHKRFOYNN-UHFFFAOYSA-N
MW1141.50 g/mol
LogP13.81
Rot. Bonds9

About [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid

[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid (PubChem CID 87895876) has the molecular formula C62H56Cl3N3O12 and a molecular weight of 1141.50 g/mol. Its IUPAC name is [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid.

Molecular Properties

Compound Name[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid
PubChem CID87895876
Molecular FormulaC62H56Cl3N3O12
Molecular Weight1141.50 g/mol
Exact Mass1139.29
IUPAC Name[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid
SMILESCC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C(C)(C)C)c12.Cc1c(C(C(=O)O)C2CCC2)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClNO4.C22H22ClNO4.C18H14ClNO4/c1-12-19(20(22(27)28)13-4-2-5-13)17-11-16(25)8-9-18(17)24(12)21(26)14-6-3-7-15(23)10-14;1-12-20(28-13(2)25)18-16(9-10-17(26)19(18)22(3,4)5)24(12)21(27)14-7-6-8-15(23)11-14;1-10-14(9-17(22)23)15-8-13(21)5-6-16(15)20(10)18(24)11-3-2-4-12(19)7-11/h3,6-11,13,20,25H,2,4-5H2,1H3,(H,27,28);6-11,26H,1-5H3;2-8,21H,9H2,1H3,(H,22,23)
InChIKeyXZVKWYHKRFOYNN-UHFFFAOYSA-N
XLogP13.81
TPSA227.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.50
LogP ≤ 513.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid?
The IUPAC name of [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid (CID 87895876) is [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid.
What is the SMILES notation for [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid?
The canonical SMILES for [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid is CC(=O)Oc1c(C)n(C(=O)c2cccc(Cl)c2)c2ccc(O)c(C(C)(C)C)c12.Cc1c(C(C(=O)O)C2CCC2)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid?
The InChIKey is XZVKWYHKRFOYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4.C22H22ClNO4.C18H14ClNO4/c1-12-19(20(22(27)28)13-4-2-5-13)17-11-16(25)8-9-18(17)24(12)21(26)14-6-3-7-15(23)10-14;1-12-20(28-13(2)25)18-16(9-10-17(26)19(18)22(3,4)5)24(12)21(27)14-7-6-8-15(23)11-14;1-10-14(9-17(22)23)15-8-13(21)5-6-16(15)20(10)18(24)11-3-2-4-12(19)7-11/h3,6-11,13,20,25H,2,4-5H2,1H3,(H,27,28);6-11,26H,1-5H3;2-8,21H,9H2,1H3,(H,22,23).
What are the key properties of [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid?
[4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid has a molecular weight of 1141.50 g/mol, XLogP of 13.81, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid;2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-cyclobutylacetic acid is sourced from PubChem (CID 87895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).