6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid

C18H20ClN3O3 — CID 169084475

IUPAC6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid
SMILESCCCn1cc(-n2c(CC)c(C(=O)O)c3cc(OC)c(Cl)cc32)cn1
InChIInChI=1S/C18H20ClN3O3/c1-4-6-21-10-11(9-20-21)22-14(5-2)17(18(23)24)12-7-16(25-3)13(19)8-15(12)22/h7-10H,4-6H2,1-3H3,(H,23,24)
InChIKeyYBZNNVNJSXGWMG-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.16
Rot. Bonds6

About 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid

6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid (PubChem CID 169084475) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid
PubChem CID169084475
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid
SMILESCCCn1cc(-n2c(CC)c(C(=O)O)c3cc(OC)c(Cl)cc32)cn1
InChIInChI=1S/C18H20ClN3O3/c1-4-6-21-10-11(9-20-21)22-14(5-2)17(18(23)24)12-7-16(25-3)13(19)8-15(12)22/h7-10H,4-6H2,1-3H3,(H,23,24)
InChIKeyYBZNNVNJSXGWMG-UHFFFAOYSA-N
XLogP4.16
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid?
The IUPAC name of 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid (CID 169084475) is 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid is CCCn1cc(-n2c(CC)c(C(=O)O)c3cc(OC)c(Cl)cc32)cn1.
What is the InChIKey of 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid?
The InChIKey is YBZNNVNJSXGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-4-6-21-10-11(9-20-21)22-14(5-2)17(18(23)24)12-7-16(25-3)13(19)8-15(12)22/h7-10H,4-6H2,1-3H3,(H,23,24).
What are the key properties of 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid?
6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-5-methoxy-1-(1-propylpyrazol-4-yl)indole-3-carboxylic acid is sourced from PubChem (CID 169084475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).