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

C34H30N2O5 — CID 71075120

IUPAC2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4O3)cc12
InChIInChI=1S/C34H30N2O5/c1-21-22(2)36(19-23-11-13-24(14-12-23)27-7-3-4-8-28(27)34(38)39)30-16-15-25(17-29(21)30)33(37)35-18-26-20-40-31-9-5-6-10-32(31)41-26/h3-17,26H,18-20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyCFDHTBAARCMHPE-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.24
Rot. Bonds7

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

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71075120) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71075120
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4O3)cc12
InChIInChI=1S/C34H30N2O5/c1-21-22(2)36(19-23-11-13-24(14-12-23)27-7-3-4-8-28(27)34(38)39)30-16-15-25(17-29(21)30)33(37)35-18-26-20-40-31-9-5-6-10-32(31)41-26/h3-17,26H,18-20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyCFDHTBAARCMHPE-UHFFFAOYSA-N
XLogP6.24
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.24
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71075120) is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4O3)cc12.
What is the InChIKey of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CFDHTBAARCMHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-21-22(2)36(19-23-11-13-24(14-12-23)27-7-3-4-8-28(27)34(38)39)30-16-15-25(17-29(21)30)33(37)35-18-26-20-40-31-9-5-6-10-32(31)41-26/h3-17,26H,18-20H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 546.62 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71075120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).