2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H28N2O5 — CID 71074731

IUPAC2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C33H28N2O5/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/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyXCYTZHNEBZAPSP-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.33
Rot. Bonds7

About 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-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 (PubChem CID 71074731) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-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
PubChem CID71074731
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C33H28N2O5/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/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyXCYTZHNEBZAPSP-UHFFFAOYSA-N
XLogP6.33
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074731) is 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-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?
The canonical SMILES for 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XCYTZHNEBZAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/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/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38).
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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 532.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 71074731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).