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

C24H20N2O4 — CID 69376923

IUPAC(Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1cc(/C(=C/c2c[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)/b20-12-
InChIKeyKHFCWTPOQGUJKP-NDENLUEZSA-N
MW400.43 g/mol
LogP4.78
Rot. Bonds7

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

(Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (PubChem CID 69376923) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
PubChem CID69376923
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1cc(/C(=C/c2c[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)/b20-12-
InChIKeyKHFCWTPOQGUJKP-NDENLUEZSA-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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Related Compounds

(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one
CID 10215912
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 42611245
(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 52951492
(6-Ethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 52951493
(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 52951494
4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 59812076
3,5-bis(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72792686
4-[4-(4-Amino-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenoxy]-benzoic acid
CID 44309494
4-[3-methoxy-4-(2-pyrrolo[2,3-b]pyridin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 44426352
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529739
(R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561770
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561816

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (CID 69376923) is (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is COc1cc(/C(=C/c2c[nH]c3ncccc23)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is KHFCWTPOQGUJKP-NDENLUEZSA-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)/b20-12-.
What are the key properties of (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
(Z)-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 (Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69376923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).