3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid

C17H21N3O4 — CID 51721321

IUPAC3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
SMILESCN1CCN([C@@H](C(=O)O)c2c(C(=O)O)n(C)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O4/c1-18-7-9-20(10-8-18)15(17(23)24)13-11-5-3-4-6-12(11)19(2)14(13)16(21)22/h3-6,15H,7-10H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyPHKRKUXIAJCNNC-OAHLLOKOSA-N
MW331.37 g/mol
LogP1.25
Rot. Bonds4

About 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid

3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid (PubChem CID 51721321) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
PubChem CID51721321
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
SMILESCN1CCN([C@@H](C(=O)O)c2c(C(=O)O)n(C)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O4/c1-18-7-9-20(10-8-18)15(17(23)24)13-11-5-3-4-6-12(11)19(2)14(13)16(21)22/h3-6,15H,7-10H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyPHKRKUXIAJCNNC-OAHLLOKOSA-N
XLogP1.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51721136
3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51720080
2-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylacetic acid
CID 82488583
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
CID 3051717
2-dibenzofuran-4-yl-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570449
2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 84745452
3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid
CID 117062276
2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid
CID 170879482
3-(cyclopropanecarbonylamino)-1-methylindole-2-carboxylic acid
CID 155961141
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid (CID 51721321) is 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid is CN1CCN([C@@H](C(=O)O)c2c(C(=O)O)n(C)c3ccccc23)CC1.
What is the InChIKey of 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid?
The InChIKey is PHKRKUXIAJCNNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-7-9-20(10-8-18)15(17(23)24)13-11-5-3-4-6-12(11)19(2)14(13)16(21)22/h3-6,15H,7-10H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid?
3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 51721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).