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

C27H21Cl2N3O7 — CID 146365750

IUPAC4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)CC(NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H21Cl2N3O7/c28-17-9-14(25(36)30-12-13-4-3-5-15(33)8-13)10-18(29)22(17)21(34)11-20(27(38)39)32-26(37)23-24(35)16-6-1-2-7-19(16)31-23/h1-10,20,31,33,35H,11-12H2,(H,30,36)(H,32,37)(H,38,39)
InChIKeyXHYYTQLDEIPDIC-UHFFFAOYSA-N
MW570.39 g/mol
LogP4.27
Rot. Bonds9

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

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 146365750) has the molecular formula C27H21Cl2N3O7 and a molecular weight of 570.39 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID146365750
Molecular FormulaC27H21Cl2N3O7
Molecular Weight570.39 g/mol
Exact Mass569.08
IUPAC Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)CC(NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H21Cl2N3O7/c28-17-9-14(25(36)30-12-13-4-3-5-15(33)8-13)10-18(29)22(17)21(34)11-20(27(38)39)32-26(37)23-24(35)16-6-1-2-7-19(16)31-23/h1-10,20,31,33,35H,11-12H2,(H,30,36)(H,32,37)(H,38,39)
InChIKeyXHYYTQLDEIPDIC-UHFFFAOYSA-N
XLogP4.27
TPSA168.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (CID 146365750) is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)CC(NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is XHYYTQLDEIPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O7/c28-17-9-14(25(36)30-12-13-4-3-5-15(33)8-13)10-18(29)22(17)21(34)11-20(27(38)39)32-26(37)23-24(35)16-6-1-2-7-19(16)31-23/h1-10,20,31,33,35H,11-12H2,(H,30,36)(H,32,37)(H,38,39).
What are the key properties of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 570.39 g/mol, XLogP of 4.27, 9 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]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 146365750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).