CID 173476418

C21H16BN3O4 — CID 173476418

IUPAC—
SMILES[B]c1ccc(Nc2oc(C=C3C=Nc4ncccc43)c(O)c2C(=O)OCC)cc1
InChIInChI=1S/C21H16BN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-15(12)4-3-9-23-19)29-20(17)25-14-7-5-13(22)6-8-14/h3-11,25-26H,2H2,1H3
InChIKeyYUVATTOJXDDCDL-UHFFFAOYSA-N
MW385.19 g/mol
LogP3.35
Rot. Bonds5

About CID 173476418

CID 173476418 (PubChem CID 173476418) has the molecular formula C21H16BN3O4 and a molecular weight of 385.19 g/mol.

Molecular Properties

Compound NameCID 173476418
PubChem CID173476418
Molecular FormulaC21H16BN3O4
Molecular Weight385.19 g/mol
Exact Mass385.12
IUPAC Name—
SMILES[B]c1ccc(Nc2oc(C=C3C=Nc4ncccc43)c(O)c2C(=O)OCC)cc1
InChIInChI=1S/C21H16BN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-15(12)4-3-9-23-19)29-20(17)25-14-7-5-13(22)6-8-14/h3-11,25-26H,2H2,1H3
InChIKeyYUVATTOJXDDCDL-UHFFFAOYSA-N
XLogP3.35
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-2-(4-methylanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546047
ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 152759290
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757
2-methoxyethyl 2-(2,2-dimethylhydrazinyl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 147225265
ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546007
ethyl 4-hydroxy-2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137071514
ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476468
ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546006
ethyl 2-[heptan-4-yl(methyl)amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476436

Frequently Asked Questions

What is the IUPAC name of CID 173476418?
The IUPAC name of CID 173476418 (CID 173476418) is not available.
What is the SMILES notation for CID 173476418?
The canonical SMILES for CID 173476418 is [B]c1ccc(Nc2oc(C=C3C=Nc4ncccc43)c(O)c2C(=O)OCC)cc1.
What is the InChIKey of CID 173476418?
The InChIKey is YUVATTOJXDDCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-15(12)4-3-9-23-19)29-20(17)25-14-7-5-13(22)6-8-14/h3-11,25-26H,2H2,1H3.
What are the key properties of CID 173476418?
CID 173476418 has a molecular weight of 385.19 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173476418 is sourced from PubChem (CID 173476418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).