4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride

C21H23Cl4N3O3 — CID 69424686

IUPAC4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride
SMILESCOc1cccc(N2CCN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CC2)c1.Cl.Cl
InChIInChI=1S/C21H21Cl2N3O3.2ClH/c1-29-15-4-2-3-14(11-15)26-7-5-25(6-8-26)12-16-19-17(23)9-13(22)10-18(19)24-20(16)21(27)28;;/h2-4,9-11,24H,5-8,12H2,1H3,(H,27,28);2*1H
InChIKeyYCVDIYHSSVBIML-UHFFFAOYSA-N
MW507.25 g/mol
LogP5.35
Rot. Bonds5

About 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride

4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride (PubChem CID 69424686) has the molecular formula C21H23Cl4N3O3 and a molecular weight of 507.25 g/mol. Its IUPAC name is 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride
PubChem CID69424686
Molecular FormulaC21H23Cl4N3O3
Molecular Weight507.25 g/mol
Exact Mass505.05
IUPAC Name4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride
SMILESCOc1cccc(N2CCN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CC2)c1.Cl.Cl
InChIInChI=1S/C21H21Cl2N3O3.2ClH/c1-29-15-4-2-3-14(11-15)26-7-5-25(6-8-26)12-16-19-17(23)9-13(22)10-18(19)24-20(16)21(27)28;;/h2-4,9-11,24H,5-8,12H2,1H3,(H,27,28);2*1H
InChIKeyYCVDIYHSSVBIML-UHFFFAOYSA-N
XLogP5.35
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.25
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
CID 139774634
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
3-benzyl-1-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]-5,5-dimethylimidazolidine-2,4-dione
CID 90654842
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(3-methoxyphenyl)piperazine
CID 38124942
4-[4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 66455314
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The IUPAC name of 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride (CID 69424686) is 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride is COc1cccc(N2CCN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CC2)c1.Cl.Cl.
What is the InChIKey of 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The InChIKey is YCVDIYHSSVBIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3.2ClH/c1-29-15-4-2-3-14(11-15)26-7-5-25(6-8-26)12-16-19-17(23)9-13(22)10-18(19)24-20(16)21(27)28;;/h2-4,9-11,24H,5-8,12H2,1H3,(H,27,28);2*1H.
What are the key properties of 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride?
4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride has a molecular weight of 507.25 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69424686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).