2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid

C15H19N3O2 — CID 83984140

IUPAC2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid
SMILESCCn1c(C)c(C(N)C(=O)O)c2cc3c(cc21)CNC3
InChIInChI=1S/C15H19N3O2/c1-3-18-8(2)13(14(16)15(19)20)11-4-9-6-17-7-10(9)5-12(11)18/h4-5,14,17H,3,6-7,16H2,1-2H3,(H,19,20)
InChIKeyKBQJJCMQYMETPW-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.66
Rot. Bonds3

About 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid

2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid (PubChem CID 83984140) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid
PubChem CID83984140
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid
SMILESCCn1c(C)c(C(N)C(=O)O)c2cc3c(cc21)CNC3
InChIInChI=1S/C15H19N3O2/c1-3-18-8(2)13(14(16)15(19)20)11-4-9-6-17-7-10(9)5-12(11)18/h4-5,14,17H,3,6-7,16H2,1-2H3,(H,19,20)
InChIKeyKBQJJCMQYMETPW-UHFFFAOYSA-N
XLogP1.66
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid (CID 83984140) is 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid is CCn1c(C)c(C(N)C(=O)O)c2cc3c(cc21)CNC3.
What is the InChIKey of 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid?
The InChIKey is KBQJJCMQYMETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-18-8(2)13(14(16)15(19)20)11-4-9-6-17-7-10(9)5-12(11)18/h4-5,14,17H,3,6-7,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid?
2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid has a molecular weight of 273.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-ethyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)acetic acid is sourced from PubChem (CID 83984140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).