3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid

C32H33BrN2O6 — CID 10232807

IUPAC3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid
SMILESCOc1ccc2c(c1)c(C1CCN(Cc3cc(C(=O)O)ccc3Br)CC1)cn2CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C32H33BrN2O6/c1-38-24-4-7-29-26(16-24)27(19-35(29)11-2-14-39-25-5-8-30-31(17-25)41-20-40-30)21-9-12-34(13-10-21)18-23-15-22(32(36)37)3-6-28(23)33/h3-8,15-17,19,21H,2,9-14,18,20H2,1H3,(H,36,37)
InChIKeyKXZBPZBAHRPEAJ-UHFFFAOYSA-N
MW621.53 g/mol
LogP6.69
Rot. Bonds10

About 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid

3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid (PubChem CID 10232807) has the molecular formula C32H33BrN2O6 and a molecular weight of 621.53 g/mol. Its IUPAC name is 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid
PubChem CID10232807
Molecular FormulaC32H33BrN2O6
Molecular Weight621.53 g/mol
Exact Mass620.15
IUPAC Name3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid
SMILESCOc1ccc2c(c1)c(C1CCN(Cc3cc(C(=O)O)ccc3Br)CC1)cn2CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C32H33BrN2O6/c1-38-24-4-7-29-26(16-24)27(19-35(29)11-2-14-39-25-5-8-30-31(17-25)41-20-40-30)21-9-12-34(13-10-21)18-23-15-22(32(36)37)3-6-28(23)33/h3-8,15-17,19,21H,2,9-14,18,20H2,1H3,(H,36,37)
InChIKeyKXZBPZBAHRPEAJ-UHFFFAOYSA-N
XLogP6.69
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid?
The IUPAC name of 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid (CID 10232807) is 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid?
The canonical SMILES for 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid is COc1ccc2c(c1)c(C1CCN(Cc3cc(C(=O)O)ccc3Br)CC1)cn2CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid?
The InChIKey is KXZBPZBAHRPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O6/c1-38-24-4-7-29-26(16-24)27(19-35(29)11-2-14-39-25-5-8-30-31(17-25)41-20-40-30)21-9-12-34(13-10-21)18-23-15-22(32(36)37)3-6-28(23)33/h3-8,15-17,19,21H,2,9-14,18,20H2,1H3,(H,36,37).
What are the key properties of 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid?
3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid has a molecular weight of 621.53 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]-5-methoxyindol-3-yl]piperidin-1-yl]methyl]-4-bromobenzoic acid is sourced from PubChem (CID 10232807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).