3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

C22H22ClN3O4 — CID 51717752

IUPAC3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H22ClN3O4/c1-24-13-18(17-6-5-14(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)16-4-2-3-15(23)12-16/h2-6,11-13,20H,7-10H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1
InChIKeyAQQANWGKVHJTBF-HXUWFJFHSA-N
MW427.89 g/mol
LogP3.48
Rot. Bonds5

About 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 51717752) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
PubChem CID51717752
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H22ClN3O4/c1-24-13-18(17-6-5-14(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)16-4-2-3-15(23)12-16/h2-6,11-13,20H,7-10H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1
InChIKeyAQQANWGKVHJTBF-HXUWFJFHSA-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-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
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
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 51718260
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (CID 51717752) is 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is Cn1cc([C@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is AQQANWGKVHJTBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-24-13-18(17-6-5-14(21(27)28)11-19(17)24)20(22(29)30)26-9-7-25(8-10-26)16-4-2-3-15(23)12-16/h2-6,11-13,20H,7-10H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1.
What are the key properties of 3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-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-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 51717752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).