3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid

C18H25N3O2 — CID 83984295

IUPAC3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid
SMILESCCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CN(C)C3
InChIInChI=1S/C18H25N3O2/c1-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20(4)10-13(12)7-17(15)21/h6-7,16,19H,5,8-10H2,1-4H3,(H,22,23)
InChIKeyNRJAHAXOGVETSH-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.13
Rot. Bonds5

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

3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid (PubChem CID 83984295) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid
PubChem CID83984295
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid
SMILESCCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CN(C)C3
InChIInChI=1S/C18H25N3O2/c1-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20(4)10-13(12)7-17(15)21/h6-7,16,19H,5,8-10H2,1-4H3,(H,22,23)
InChIKeyNRJAHAXOGVETSH-UHFFFAOYSA-N
XLogP2.13
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984224
3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid
CID 83984251
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
ethyl 2-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetate
CID 83984236
2-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethanol
CID 112540891
2-(methylamino)-3-(1-methyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83983983
3-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(ethylamino)propanoic acid
CID 83983863
2-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-N-ethylethanamine
CID 112540888
methyl 3-(6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoate
CID 83984356
2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid
CID 83984140
1-(1,2-dimethyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-N-methylpropan-2-amine
CID 112540967
1-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83984164

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid (CID 83984295) is 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid is CCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CN(C)C3.
What is the InChIKey of 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is NRJAHAXOGVETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20(4)10-13(12)7-17(15)21/h6-7,16,19H,5,8-10H2,1-4H3,(H,22,23).
What are the key properties of 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid?
3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 315.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 83984295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).