2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C21H29N3O3 — CID 75117852

IUPAC2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC1CC(C)CN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)C1
InChIInChI=1S/C21H29N3O3/c1-12(2)20(25)23-15-5-6-16-17(9-22-18(16)8-15)19(21(26)27)24-10-13(3)7-14(4)11-24/h5-6,8-9,12-14,19,22H,7,10-11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyJAGVASDJLDZGSM-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.87
Rot. Bonds5

About 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 75117852) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID75117852
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC1CC(C)CN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)C1
InChIInChI=1S/C21H29N3O3/c1-12(2)20(25)23-15-5-6-16-17(9-22-18(16)8-15)19(21(26)27)24-10-13(3)7-14(4)11-24/h5-6,8-9,12-14,19,22H,7,10-11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyJAGVASDJLDZGSM-UHFFFAOYSA-N
XLogP3.87
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719174
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494478

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 75117852) is 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC1CC(C)CN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is JAGVASDJLDZGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-12(2)20(25)23-15-5-6-16-17(9-22-18(16)8-15)19(21(26)27)24-10-13(3)7-14(4)11-24/h5-6,8-9,12-14,19,22H,7,10-11H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 75117852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).