4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid

C26H23ClN2O5 — CID 118738106

IUPAC4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H23ClN2O5/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(26)33)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyNSEWZBLPYMIDGO-UHFFFAOYSA-N
MW478.93 g/mol
LogP5.12
Rot. Bonds6

About 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid

4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid (PubChem CID 118738106) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid
PubChem CID118738106
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H23ClN2O5/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(26)33)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyNSEWZBLPYMIDGO-UHFFFAOYSA-N
XLogP5.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid (CID 118738106) is 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1CN1C(=O)C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid?
The InChIKey is NSEWZBLPYMIDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(26)33)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid?
4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid has a molecular weight of 478.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118738106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).