3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid

C23H22N4O4S — CID 51718260

IUPAC3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H22N4O4S/c1-25-13-17(16-12-14(22(28)29)6-7-18(16)25)20(23(30)31)26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-24-21/h2-7,12-13,20H,8-11H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyOUKALAMJYBDHGM-FQEVSTJZSA-N
MW450.52 g/mol
LogP3.43
Rot. Bonds5

About 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid

3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid (PubChem CID 51718260) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
PubChem CID51718260
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H22N4O4S/c1-25-13-17(16-12-14(22(28)29)6-7-18(16)25)20(23(30)31)26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-24-21/h2-7,12-13,20H,8-11H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyOUKALAMJYBDHGM-FQEVSTJZSA-N
XLogP3.43
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
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-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 100831396
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-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid (CID 51718260) is 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The InChIKey is OUKALAMJYBDHGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-25-13-17(16-12-14(22(28)29)6-7-18(16)25)20(23(30)31)26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-24-21/h2-7,12-13,20H,8-11H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51718260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).