1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid

C24H19ClN2O4 — CID 118738173

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C24H19ClN2O4/c1-31-22-10-8-17(25)11-16(22)13-27-14-20(24(29)30)19-9-7-15(12-21(19)27)23(28)26-18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyXSMUKAJXQAAYIU-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.30
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid (PubChem CID 118738173) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid
PubChem CID118738173
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C24H19ClN2O4/c1-31-22-10-8-17(25)11-16(22)13-27-14-20(24(29)30)19-9-7-15(12-21(19)27)23(28)26-18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyXSMUKAJXQAAYIU-UHFFFAOYSA-N
XLogP5.30
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid (CID 118738173) is 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid is COc1ccc(Cl)cc1Cn1cc(C(=O)O)c2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid?
The InChIKey is XSMUKAJXQAAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-31-22-10-8-17(25)11-16(22)13-27-14-20(24(29)30)19-9-7-15(12-21(19)27)23(28)26-18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid has a molecular weight of 434.88 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-6-(phenylcarbamoyl)indole-3-carboxylic acid is sourced from PubChem (CID 118738173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).