3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid

C26H24N2O5 — CID 70077049

IUPAC3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C=CC(=O)O)n(Cc3ccncc3)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H24N2O5/c1-31-19-6-4-18(5-7-19)26-20-14-23(32-2)24(33-3)15-22(20)28(21(26)8-9-25(29)30)16-17-10-12-27-13-11-17/h4-15H,16H2,1-3H3,(H,29,30)
InChIKeyQQZIOYXFSVMJGV-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.88
Rot. Bonds8

About 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid

3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid (PubChem CID 70077049) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid
PubChem CID70077049
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C=CC(=O)O)n(Cc3ccncc3)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H24N2O5/c1-31-19-6-4-18(5-7-19)26-20-14-23(32-2)24(33-3)15-22(20)28(21(26)8-9-25(29)30)16-17-10-12-27-13-11-17/h4-15H,16H2,1-3H3,(H,29,30)
InChIKeyQQZIOYXFSVMJGV-UHFFFAOYSA-N
XLogP4.88
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid (CID 70077049) is 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid is COc1ccc(-c2c(C=CC(=O)O)n(Cc3ccncc3)c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid?
The InChIKey is QQZIOYXFSVMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-31-19-6-4-18(5-7-19)26-20-14-23(32-2)24(33-3)15-22(20)28(21(26)8-9-25(29)30)16-17-10-12-27-13-11-17/h4-15H,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid?
3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70077049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).