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

C21H18Cl2N2O5 — CID 159871655

IUPAC4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2[nH]ccc2c1Cl.COc1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C11H10ClNO2.C10H8ClNO3/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-15-7-4-6(10(13)14)8(11)5-2-3-12-9(5)7/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14)
InChIKeyNSKSFNYQUGKRHV-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.44
Rot. Bonds3

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

4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate (PubChem CID 159871655) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
PubChem CID159871655
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Name4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2[nH]ccc2c1Cl.COc1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C11H10ClNO2.C10H8ClNO3/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-15-7-4-6(10(13)14)8(11)5-2-3-12-9(5)7/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14)
InChIKeyNSKSFNYQUGKRHV-UHFFFAOYSA-N
XLogP5.44
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-7-methoxy-1H-indole-5-carboxylic acid
CID 90219714
4-chloro-7-ethyl-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate
CID 157445689
4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid
CID 90239486
methyl 7-methoxy-1H-indole-4-carboxylate
CID 11020003
4-chloro-7-hydroxy-1H-indole-5-carboxylic acid
CID 90239236
4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid
CID 90219687
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile
CID 158270478
4-chloro-7-[(1R)-1-hydroxyethyl]-1H-indole-5-carboxylic acid
CID 90240146
4-chloro-7-methoxy-1-benzofuran-5-carboxylic acid
CID 117325855
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
CID 24813935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The IUPAC name of 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate (CID 159871655) is 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The canonical SMILES for 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate is COC(=O)c1cc(C)c2[nH]ccc2c1Cl.COc1cc(C(=O)O)c(Cl)c2cc[nH]c12.
What is the InChIKey of 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
The InChIKey is NSKSFNYQUGKRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2.C10H8ClNO3/c1-6-5-8(11(14)15-2)9(12)7-3-4-13-10(6)7;1-15-7-4-6(10(13)14)8(11)5-2-3-12-9(5)7/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14).
What are the key properties of 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate?
4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate has a molecular weight of 449.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-1H-indole-5-carboxylic acid;methyl 4-chloro-7-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 159871655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).