2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid

C24H20N2O4 — CID 69376926

IUPAC2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1cc(C(=Cc2c[nH]c3ncccc23)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H20N2O4/c1-29-22-13-17(9-10-21(22)30-15-16-6-3-2-4-7-16)20(24(27)28)12-18-14-26-23-19(18)8-5-11-25-23/h2-14H,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyKHFCWTPOQGUJKP-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.78
Rot. Bonds7

About 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid

2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (PubChem CID 69376926) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
PubChem CID69376926
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1cc(C(=Cc2c[nH]c3ncccc23)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H20N2O4/c1-29-22-13-17(9-10-21(22)30-15-16-6-3-2-4-7-16)20(24(27)28)12-18-14-26-23-19(18)8-5-11-25-23/h2-14H,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyKHFCWTPOQGUJKP-UHFFFAOYSA-N
XLogP4.78
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (CID 69376926) is 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is COc1cc(C(=Cc2c[nH]c3ncccc23)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is KHFCWTPOQGUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-29-22-13-17(9-10-21(22)30-15-16-6-3-2-4-7-16)20(24(27)28)12-18-14-26-23-19(18)8-5-11-25-23/h2-14H,15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69376926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).