ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate

C21H18ClN3O4 — CID 134462045

IUPACethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate
SMILESC=C(C(=O)OCC)C(=O)/C(=C/c1c[nH]c2ncccc12)ONc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4/c1-3-28-21(27)13(2)19(26)18(29-25-16-7-4-6-15(22)11-16)10-14-12-24-20-17(14)8-5-9-23-20/h4-12,25H,2-3H2,1H3,(H,23,24)/b18-10-
InChIKeyFAEVNMFVDPCOND-ZDLGFXPLSA-N
MW411.85 g/mol
LogP4.29
Rot. Bonds8

About ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate

ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate (PubChem CID 134462045) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate
PubChem CID134462045
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Nameethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate
SMILESC=C(C(=O)OCC)C(=O)/C(=C/c1c[nH]c2ncccc12)ONc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4/c1-3-28-21(27)13(2)19(26)18(29-25-16-7-4-6-15(22)11-16)10-14-12-24-20-17(14)8-5-9-23-20/h4-12,25H,2-3H2,1H3,(H,23,24)/b18-10-
InChIKeyFAEVNMFVDPCOND-ZDLGFXPLSA-N
XLogP4.29
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate
CID 118946084
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436
[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
CID 167169159
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 79323810
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 3-(3-chloroanilino)benzoate
CID 82535753

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate?
The IUPAC name of ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate (CID 134462045) is ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate.
What is the SMILES notation for ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate?
The canonical SMILES for ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate is C=C(C(=O)OCC)C(=O)/C(=C/c1c[nH]c2ncccc12)ONc1cccc(Cl)c1.
What is the InChIKey of ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate?
The InChIKey is FAEVNMFVDPCOND-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-3-28-21(27)13(2)19(26)18(29-25-16-7-4-6-15(22)11-16)10-14-12-24-20-17(14)8-5-9-23-20/h4-12,25H,2-3H2,1H3,(H,23,24)/b18-10-.
What are the key properties of ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate?
ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate has a molecular weight of 411.85 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate is sourced from PubChem (CID 134462045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).