3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid

C24H23N3O4S — CID 100831396

IUPAC3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23N3O4S/c1-26-13-17(16-11-14(23(28)29)8-9-19(16)26)21(24(30)31)27-10-4-5-15(12-27)22-25-18-6-2-3-7-20(18)32-22/h2-3,6-9,11,13,15,21H,4-5,10,12H2,1H3,(H,28,29)(H,30,31)/t15-,21-/m1/s1
InChIKeyRRBVUHXIOGVLOB-QVKFZJNVSA-N
MW449.53 g/mol
LogP4.49
Rot. Bonds5

About 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid

3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid (PubChem CID 100831396) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
PubChem CID100831396
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23N3O4S/c1-26-13-17(16-11-14(23(28)29)8-9-19(16)26)21(24(30)31)27-10-4-5-15(12-27)22-25-18-6-2-3-7-20(18)32-22/h2-3,6-9,11,13,15,21H,4-5,10,12H2,1H3,(H,28,29)(H,30,31)/t15-,21-/m1/s1
InChIKeyRRBVUHXIOGVLOB-QVKFZJNVSA-N
XLogP4.49
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 51680805
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 51695825
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid (CID 100831396) is 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@H](C(=O)O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
The InChIKey is RRBVUHXIOGVLOB-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-26-13-17(16-11-14(23(28)29)8-9-19(16)26)21(24(30)31)27-10-4-5-15(12-27)22-25-18-6-2-3-7-20(18)32-22/h2-3,6-9,11,13,15,21H,4-5,10,12H2,1H3,(H,28,29)(H,30,31)/t15-,21-/m1/s1.
What are the key properties of 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid?
3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 100831396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).