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

C28H23Cl2N3O7 — CID 146365758

IUPAC4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCOc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H23Cl2N3O7/c1-40-25-17-7-2-3-8-20(17)32-24(25)27(37)33-21(28(38)39)12-22(35)23-18(29)10-15(11-19(23)30)26(36)31-13-14-5-4-6-16(34)9-14/h2-11,21,32,34H,12-13H2,1H3,(H,31,36)(H,33,37)(H,38,39)
InChIKeyHKAWKMVGPRFXNJ-UHFFFAOYSA-N
MW584.41 g/mol
LogP4.57
Rot. Bonds10

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

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 146365758) 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]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID146365758
Molecular FormulaC28H23Cl2N3O7
Molecular Weight584.41 g/mol
Exact Mass583.09
IUPAC Name4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCOc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H23Cl2N3O7/c1-40-25-17-7-2-3-8-20(17)32-24(25)27(37)33-21(28(38)39)12-22(35)23-18(29)10-15(11-19(23)30)26(36)31-13-14-5-4-6-16(34)9-14/h2-11,21,32,34H,12-13H2,1H3,(H,31,36)(H,33,37)(H,38,39)
InChIKeyHKAWKMVGPRFXNJ-UHFFFAOYSA-N
XLogP4.57
TPSA157.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.41
LogP ≤ 54.57
H-Bond Donors ≤ 55
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-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (CID 146365758) is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-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-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is COc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is HKAWKMVGPRFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O7/c1-40-25-17-7-2-3-8-20(17)32-24(25)27(37)33-21(28(38)39)12-22(35)23-18(29)10-15(11-19(23)30)26(36)31-13-14-5-4-6-16(34)9-14/h2-11,21,32,34H,12-13H2,1H3,(H,31,36)(H,33,37)(H,38,39).
What are the key properties of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 584.41 g/mol, XLogP of 4.57, 10 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]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 146365758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).