6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid

C21H22ClN3O3 — CID 86698685

IUPAC6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCNCC4)cc3)cc12
InChIInChI=1S/C21H22ClN3O3/c22-19-12-20-17(18(13-24-20)21(26)27)11-16(19)14-1-3-15(4-2-14)28-10-9-25-7-5-23-6-8-25/h1-4,11-13,23-24H,5-10H2,(H,26,27)
InChIKeyFFIZKPZOJYZDAS-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.47
Rot. Bonds6

About 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698685) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698685
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCNCC4)cc3)cc12
InChIInChI=1S/C21H22ClN3O3/c22-19-12-20-17(18(13-24-20)21(26)27)11-16(19)14-1-3-15(4-2-14)28-10-9-25-7-5-23-6-8-25/h1-4,11-13,23-24H,5-10H2,(H,26,27)
InChIKeyFFIZKPZOJYZDAS-UHFFFAOYSA-N
XLogP3.47
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
6-chloro-5-[4-(pyrrolidin-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 123853411
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
CID 151017511
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786
oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
CID 2944466
4-(2-piperazin-1-ylethoxy)benzaldehyde
CID 23009909
1-(6-methyl-1H-indol-3-yl)-3-piperazin-1-ylpropan-1-one
CID 96679275
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
1-[4-(4-ethoxyphenoxy)butyl]piperazine;oxalic acid
CID 2943850
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid (CID 86698685) is 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCNCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is FFIZKPZOJYZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-19-12-20-17(18(13-24-20)21(26)27)11-16(19)14-1-3-15(4-2-14)28-10-9-25-7-5-23-6-8-25/h1-4,11-13,23-24H,5-10H2,(H,26,27).
What are the key properties of 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 399.88 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).