2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid

C16H21N3O2 — CID 83984309

IUPAC2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc3c(cc2n1C)CN(C)C3
InChIInChI=1S/C16H21N3O2/c1-9-12(6-14(17)16(20)21)13-4-10-7-18(2)8-11(10)5-15(13)19(9)3/h4-5,14H,6-8,17H2,1-3H3,(H,20,21)
InChIKeyXTJNZGJURKMWEQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.39
Rot. Bonds3

About 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid

2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid (PubChem CID 83984309) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
PubChem CID83984309
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc3c(cc2n1C)CN(C)C3
InChIInChI=1S/C16H21N3O2/c1-9-12(6-14(17)16(20)21)13-4-10-7-18(2)8-11(10)5-15(13)19(9)3/h4-5,14H,6-8,17H2,1-3H3,(H,20,21)
InChIKeyXTJNZGJURKMWEQ-UHFFFAOYSA-N
XLogP1.39
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
CID 122499629
1-(6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)butan-2-amine
CID 83984360
2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
CID 126584122
3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid
CID 83984295
methyl 3-(6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoate
CID 83984356
3-(1,2-dimethyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropan-1-amine
CID 83984429
2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
CID 83984399
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
ethyl 2-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetate
CID 83984236
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 83984029

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid (CID 83984309) is 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2cc3c(cc2n1C)CN(C)C3.
What is the InChIKey of 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid?
The InChIKey is XTJNZGJURKMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-12(6-14(17)16(20)21)13-4-10-7-18(2)8-11(10)5-15(13)19(9)3/h4-5,14H,6-8,17H2,1-3H3,(H,20,21).
What are the key properties of 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid?
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid is sourced from PubChem (CID 83984309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).