2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid

C17H24N4O2 — CID 170879482

IUPAC2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid
SMILESCN1CCN(c2c(CC(N)C(=O)O)c3ccccc3n2C)CC1
InChIInChI=1S/C17H24N4O2/c1-19-7-9-21(10-8-19)16-13(11-14(18)17(22)23)12-5-3-4-6-15(12)20(16)2/h3-6,14H,7-11,18H2,1-2H3,(H,22,23)
InChIKeyFJGKOFKERVKGMC-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid

2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid (PubChem CID 170879482) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid
PubChem CID170879482
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid
SMILESCN1CCN(c2c(CC(N)C(=O)O)c3ccccc3n2C)CC1
InChIInChI=1S/C17H24N4O2/c1-19-7-9-21(10-8-19)16-13(11-14(18)17(22)23)12-5-3-4-6-15(12)20(16)2/h3-6,14H,7-11,18H2,1-2H3,(H,22,23)
InChIKeyFJGKOFKERVKGMC-UHFFFAOYSA-N
XLogP0.88
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
3-amino-4-(1,2-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 153346442
N-[[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]methylidene]hydroxylamine
CID 5094036
ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
CID 170884911
2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid
CID 117482343
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
2-amino-3-(2-methylindazol-3-yl)propanoic acid
CID 83440834
3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
CID 51721321
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
CID 84646340

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid (CID 170879482) is 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid is CN1CCN(c2c(CC(N)C(=O)O)c3ccccc3n2C)CC1.
What is the InChIKey of 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid?
The InChIKey is FJGKOFKERVKGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-19-7-9-21(10-8-19)16-13(11-14(18)17(22)23)12-5-3-4-6-15(12)20(16)2/h3-6,14H,7-11,18H2,1-2H3,(H,22,23).
What are the key properties of 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid?
2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-methyl-2-(4-methylpiperazin-1-yl)indol-3-yl]propanoic acid is sourced from PubChem (CID 170879482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).