2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C98H84F2N6O12 — CID 162187015

IUPAC2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39)/t;30-;/m.0./s1
InChIKeyZPUCASNLACMGNG-KHKXSVPMSA-N
MW1575.78 g/mol
LogP19.35
Rot. Bonds22

About 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 162187015) has the molecular formula C98H84F2N6O12 and a molecular weight of 1575.78 g/mol. Its IUPAC name is 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID162187015
Molecular FormulaC98H84F2N6O12
Molecular Weight1575.78 g/mol
Exact Mass1574.61
IUPAC Name2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39)/t;30-;/m.0./s1
InChIKeyZPUCASNLACMGNG-KHKXSVPMSA-N
XLogP19.35
TPSA252.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.78
LogP ≤ 519.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 162187015) is 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZPUCASNLACMGNG-KHKXSVPMSA-N. The full InChI is InChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39)/t;30-;/m.0./s1.
What are the key properties of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1575.78 g/mol, XLogP of 19.35, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162187015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).