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

C22H24ClN3O3 — CID 71765954

IUPAC6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCNCC4)cc3)cc12
InChIInChI=1S/C22H24ClN3O3/c23-20-13-21-18(19(14-25-21)22(27)28)12-17(20)15-2-4-16(5-3-15)29-11-1-8-26-9-6-24-7-10-26/h2-5,12-14,24-25H,1,6-11H2,(H,27,28)
InChIKeyNGSWNDMVAWOGHF-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.86
Rot. Bonds7

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

6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765954) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765954
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCNCC4)cc3)cc12
InChIInChI=1S/C22H24ClN3O3/c23-20-13-21-18(19(14-25-21)22(27)28)12-17(20)15-2-4-16(5-3-15)29-11-1-8-26-9-6-24-7-10-26/h2-5,12-14,24-25H,1,6-11H2,(H,27,28)
InChIKeyNGSWNDMVAWOGHF-UHFFFAOYSA-N
XLogP3.86
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.86
H-Bond Donors ≤ 53
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-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid (CID 71765954) is 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCNCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is NGSWNDMVAWOGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-20-13-21-18(19(14-25-21)22(27)28)12-17(20)15-2-4-16(5-3-15)29-11-1-8-26-9-6-24-7-10-26/h2-5,12-14,24-25H,1,6-11H2,(H,27,28).
What are the key properties of 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 413.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(3-piperazin-1-ylpropoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).