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

C27H23Cl2N3O7 — CID 153402520

IUPAC4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccccc2c1O.O=C(O)CCC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C18H15Cl2NO5.C9H8N2O2/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;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-4,11-12H,(H2,10,13)
InChIKeyZODGZOPYRYZRKL-UHFFFAOYSA-N
MW572.40 g/mol
LogP4.65
Rot. Bonds8

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

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide (PubChem CID 153402520) has the molecular formula C27H23Cl2N3O7 and a molecular weight of 572.40 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide
PubChem CID153402520
Molecular FormulaC27H23Cl2N3O7
Molecular Weight572.40 g/mol
Exact Mass571.09
IUPAC Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccccc2c1O.O=C(O)CCC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C18H15Cl2NO5.C9H8N2O2/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;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-4,11-12H,(H2,10,13)
InChIKeyZODGZOPYRYZRKL-UHFFFAOYSA-N
XLogP4.65
TPSA182.81 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide?
The IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide (CID 153402520) is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide?
The canonical SMILES for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccccc2c1O.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-hydroxy-1H-indole-2-carboxamide?
The InChIKey is ZODGZOPYRYZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO5.C9H8N2O2/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;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h1-3,6-8,22H,4-5,9H2,(H,21,26)(H,24,25);1-4,11-12H,(H2,10,13).
What are the key properties of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide?
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide has a molecular weight of 572.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 6 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-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 153402520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).