(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid

C23H14Cl2N2O3 — CID 58087277

IUPAC(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4Cl)c3c2)c1
InChIInChI=1S/C23H14Cl2N2O3/c24-16-5-6-17(20(25)10-16)22(30)19-12-27-23-18(19)9-15(11-26-23)14-3-1-2-13(8-14)4-7-21(28)29/h1-12H,(H,26,27)(H,28,29)/b7-4+
InChIKeyAJGICTQHSXYDFE-QPJJXVBHSA-N
MW437.28 g/mol
LogP5.87
Rot. Bonds5

About (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 58087277) has the molecular formula C23H14Cl2N2O3 and a molecular weight of 437.28 g/mol. Its IUPAC name is (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
PubChem CID58087277
Molecular FormulaC23H14Cl2N2O3
Molecular Weight437.28 g/mol
Exact Mass436.04
IUPAC Name(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4Cl)c3c2)c1
InChIInChI=1S/C23H14Cl2N2O3/c24-16-5-6-17(20(25)10-16)22(30)19-12-27-23-18(19)9-15(11-26-23)14-3-1-2-13(8-14)4-7-21(28)29/h1-12H,(H,26,27)(H,28,29)/b7-4+
InChIKeyAJGICTQHSXYDFE-QPJJXVBHSA-N
XLogP5.87
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid (CID 58087277) is (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4Cl)c3c2)c1.
What is the InChIKey of (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is AJGICTQHSXYDFE-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3/c24-16-5-6-17(20(25)10-16)22(30)19-12-27-23-18(19)9-15(11-26-23)14-3-1-2-13(8-14)4-7-21(28)29/h1-12H,(H,26,27)(H,28,29)/b7-4+.
What are the key properties of (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 437.28 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58087277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).