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

C22H23ClN2O4 — CID 71765951

IUPAC6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
InChIInChI=1S/C22H23ClN2O4/c23-20-13-21-18(19(14-24-21)22(26)27)12-17(20)15-2-4-16(5-3-15)29-9-1-6-25-7-10-28-11-8-25/h2-5,12-14,24H,1,6-11H2,(H,26,27)
InChIKeyRHWVKZPITKBHLD-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.29
Rot. Bonds7

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

6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765951) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765951
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
InChIInChI=1S/C22H23ClN2O4/c23-20-13-21-18(19(14-24-21)22(26)27)12-17(20)15-2-4-16(5-3-15)29-9-1-6-25-7-10-28-11-8-25/h2-5,12-14,24H,1,6-11H2,(H,26,27)
InChIKeyRHWVKZPITKBHLD-UHFFFAOYSA-N
XLogP4.29
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid (CID 71765951) is 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is RHWVKZPITKBHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-20-13-21-18(19(14-24-21)22(26)27)12-17(20)15-2-4-16(5-3-15)29-9-1-6-25-7-10-28-11-8-25/h2-5,12-14,24H,1,6-11H2,(H,26,27).
What are the key properties of 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 414.89 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).