3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

C22H22ClN3O4 — CID 45495031

IUPAC3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(c3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H22ClN3O4/c1-24-13-18(17-12-14(21(27)28)2-7-19(17)24)20(22(29)30)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h2-7,12-13,20H,8-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyWYFOGMVJJGXCJQ-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.48
Rot. Bonds5

About 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 45495031) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
PubChem CID45495031
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(c3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H22ClN3O4/c1-24-13-18(17-12-14(21(27)28)2-7-19(17)24)20(22(29)30)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h2-7,12-13,20H,8-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyWYFOGMVJJGXCJQ-UHFFFAOYSA-N
XLogP3.48
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 51718260
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 45495031) is 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(c3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is WYFOGMVJJGXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-24-13-18(17-12-14(21(27)28)2-7-19(17)24)20(22(29)30)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h2-7,12-13,20H,8-11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 427.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 45495031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).