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

C23H25N3O5 — CID 45494919

IUPAC3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCOc1cccc(N2CCN(C(C(=O)O)c3cn(C)c4cc(C(=O)O)ccc34)CC2)c1
InChIInChI=1S/C23H25N3O5/c1-24-14-19(18-7-6-15(22(27)28)12-20(18)24)21(23(29)30)26-10-8-25(9-11-26)16-4-3-5-17(13-16)31-2/h3-7,12-14,21H,8-11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAZEBGISFRGHEPZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.83
Rot. Bonds6

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

3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 45494919) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
PubChem CID45494919
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
SMILESCOc1cccc(N2CCN(C(C(=O)O)c3cn(C)c4cc(C(=O)O)ccc34)CC2)c1
InChIInChI=1S/C23H25N3O5/c1-24-14-19(18-7-6-15(22(27)28)12-20(18)24)21(23(29)30)26-10-8-25(9-11-26)16-4-3-5-17(13-16)31-2/h3-7,12-14,21H,8-11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAZEBGISFRGHEPZ-UHFFFAOYSA-N
XLogP2.83
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (CID 45494919) is 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is COc1cccc(N2CCN(C(C(=O)O)c3cn(C)c4cc(C(=O)O)ccc34)CC2)c1.
What is the InChIKey of 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is AZEBGISFRGHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-24-14-19(18-7-6-15(22(27)28)12-20(18)24)21(23(29)30)26-10-8-25(9-11-26)16-4-3-5-17(13-16)31-2/h3-7,12-14,21H,8-11H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 45494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).