4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate

C22H20Cl2N2O4 — CID 157445689

IUPAC4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
SMILESCCc1cc(C(=O)O)c(Cl)c2cc[nH]c12.COC(=O)c1cc(C)c2[nH]ccc2c1Cl
InChIInChI=1S/2C11H10ClNO2/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-2-6-5-8(11(14)15)9(12)7-3-4-13-10(6)7/h3-5,13H,1-2H3;3-5,13H,2H2,1H3,(H,14,15)
InChIKeyBSERMUZYXOBZBD-UHFFFAOYSA-N
MW447.32 g/mol
LogP6.00
Rot. Bonds3

About 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate

4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate (PubChem CID 157445689) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
PubChem CID157445689
Molecular FormulaC22H20Cl2N2O4
Molecular Weight447.32 g/mol
Exact Mass446.08
IUPAC Name4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
SMILESCCc1cc(C(=O)O)c(Cl)c2cc[nH]c12.COC(=O)c1cc(C)c2[nH]ccc2c1Cl
InChIInChI=1S/2C11H10ClNO2/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-2-6-5-8(11(14)15)9(12)7-3-4-13-10(6)7/h3-5,13H,1-2H3;3-5,13H,2H2,1H3,(H,14,15)
InChIKeyBSERMUZYXOBZBD-UHFFFAOYSA-N
XLogP6.00
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The IUPAC name of 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate (CID 157445689) is 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The canonical SMILES for 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate is CCc1cc(C(=O)O)c(Cl)c2cc[nH]c12.COC(=O)c1cc(C)c2[nH]ccc2c1Cl.
What is the InChIKey of 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The InChIKey is BSERMUZYXOBZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10ClNO2/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-2-6-5-8(11(14)15)9(12)7-3-4-13-10(6)7/h3-5,13H,1-2H3;3-5,13H,2H2,1H3,(H,14,15).
What are the key properties of 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate has a molecular weight of 447.32 g/mol, XLogP of 6.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 157445689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).