5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C26H19ClN2O5 — CID 158753406

IUPAC5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(N3C(=O)Cc4ccccc4C3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C26H19ClN2O5/c1-34-18-7-4-5-15(11-18)14-28-21-10-9-17(27)13-20(21)23(24(28)26(32)33)29-22(30)12-16-6-2-3-8-19(16)25(29)31/h2-11,13H,12,14H2,1H3,(H,32,33)
InChIKeyINTLHMUPAYWCNJ-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 158753406) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID158753406
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(N3C(=O)Cc4ccccc4C3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C26H19ClN2O5/c1-34-18-7-4-5-15(11-18)14-28-21-10-9-17(27)13-20(21)23(24(28)26(32)33)29-22(30)12-16-6-2-3-8-19(16)25(29)31/h2-11,13H,12,14H2,1H3,(H,32,33)
InChIKeyINTLHMUPAYWCNJ-UHFFFAOYSA-N
XLogP4.78
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 158753406) is 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(N3C(=O)Cc4ccccc4C3=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is INTLHMUPAYWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-34-18-7-4-5-15(11-18)14-28-21-10-9-17(27)13-20(21)23(24(28)26(32)33)29-22(30)12-16-6-2-3-8-19(16)25(29)31/h2-11,13H,12,14H2,1H3,(H,32,33).
What are the key properties of 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 474.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 158753406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).