4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide

C28H23Cl2N3O7 — CID 153402528

IUPAC4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccccc2c1C=O.O=C(O)CCC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C18H15Cl2NO5.C10H8N2O2/c19-13-7-11(8-14(20)17(13)15(23)4-5-16(24)25)18(26)21-9-10-2-1-3-12(22)6-10;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-5,12H,(H2,11,14)
InChIKeySZYSQCIOEBKOHH-UHFFFAOYSA-N
MW584.41 g/mol
LogP4.76
Rot. Bonds9

About 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide (PubChem CID 153402528) has the molecular formula C28H23Cl2N3O7 and a molecular weight of 584.41 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide
PubChem CID153402528
Molecular FormulaC28H23Cl2N3O7
Molecular Weight584.41 g/mol
Exact Mass583.09
IUPAC Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccccc2c1C=O.O=C(O)CCC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C18H15Cl2NO5.C10H8N2O2/c19-13-7-11(8-14(20)17(13)15(23)4-5-16(24)25)18(26)21-9-10-2-1-3-12(22)6-10;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-5,12H,(H2,11,14)
InChIKeySZYSQCIOEBKOHH-UHFFFAOYSA-N
XLogP4.76
TPSA179.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.41
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide?
The IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide (CID 153402528) is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccccc2c1C=O.O=C(O)CCC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl.
What is the InChIKey of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide?
The InChIKey is SZYSQCIOEBKOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO5.C10H8N2O2/c19-13-7-11(8-14(20)17(13)15(23)4-5-16(24)25)18(26)21-9-10-2-1-3-12(22)6-10;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-5,12H,(H2,11,14).
What are the key properties of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide?
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide has a molecular weight of 584.41 g/mol, XLogP of 4.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-formyl-1H-indole-2-carboxamide is sourced from PubChem (CID 153402528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).