6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid

C21H19ClN2O4 — CID 86698746

IUPAC6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CC(=O)N4CCOCC4)cc3)cc12
InChIInChI=1S/C21H19ClN2O4/c22-18-11-19-16(17(12-23-19)21(26)27)10-15(18)14-3-1-13(2-4-14)9-20(25)24-5-7-28-8-6-24/h1-4,10-12,23H,5-9H2,(H,26,27)
InChIKeyAHASEGMPJRWARV-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.59
Rot. Bonds4

About 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698746) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698746
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CC(=O)N4CCOCC4)cc3)cc12
InChIInChI=1S/C21H19ClN2O4/c22-18-11-19-16(17(12-23-19)21(26)27)10-15(18)14-3-1-13(2-4-14)9-20(25)24-5-7-28-8-6-24/h1-4,10-12,23H,5-9H2,(H,26,27)
InChIKeyAHASEGMPJRWARV-UHFFFAOYSA-N
XLogP3.59
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid (CID 86698746) is 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CC(=O)N4CCOCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is AHASEGMPJRWARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-18-11-19-16(17(12-23-19)21(26)27)10-15(18)14-3-1-13(2-4-14)9-20(25)24-5-7-28-8-6-24/h1-4,10-12,23H,5-9H2,(H,26,27).
What are the key properties of 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).