5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid

C21H20Cl2N2O2 — CID 161343548

IUPAC5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid
SMILESCc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)ccc2n1C(C)C(=O)O
InChIInChI=1S/C12H12ClNO2.C9H8ClN/c1-7-5-9-6-10(13)3-4-11(9)14(7)8(2)12(15)16;1-6-4-7-5-8(10)2-3-9(7)11-6/h3-6,8H,1-2H3,(H,15,16);2-5,11H,1H3
InChIKeyVMZOWKHYNLXQCW-UHFFFAOYSA-N
MW403.31 g/mol
LogP6.38
Rot. Bonds2

About 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid

5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid (PubChem CID 161343548) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid
PubChem CID161343548
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid
SMILESCc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)ccc2n1C(C)C(=O)O
InChIInChI=1S/C12H12ClNO2.C9H8ClN/c1-7-5-9-6-10(13)3-4-11(9)14(7)8(2)12(15)16;1-6-4-7-5-8(10)2-3-9(7)11-6/h3-6,8H,1-2H3,(H,15,16);2-5,11H,1H3
InChIKeyVMZOWKHYNLXQCW-UHFFFAOYSA-N
XLogP6.38
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid?
The IUPAC name of 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid (CID 161343548) is 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid?
The canonical SMILES for 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid is Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)ccc2n1C(C)C(=O)O.
What is the InChIKey of 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid?
The InChIKey is VMZOWKHYNLXQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2.C9H8ClN/c1-7-5-9-6-10(13)3-4-11(9)14(7)8(2)12(15)16;1-6-4-7-5-8(10)2-3-9(7)11-6/h3-6,8H,1-2H3,(H,15,16);2-5,11H,1H3.
What are the key properties of 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid?
5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid has a molecular weight of 403.31 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1H-indole;2-(5-chloro-2-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 161343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).