N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine

C16H20F3N3 — CID 83984111

IUPACN-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1c(CCNCC(F)(F)F)c2cc3c(cc2n1C)CNC3
InChIInChI=1S/C16H20F3N3/c1-10-13(3-4-20-9-16(17,18)19)14-5-11-7-21-8-12(11)6-15(14)22(10)2/h5-6,20-21H,3-4,7-9H2,1-2H3
InChIKeySOJBNSZHEQVGFR-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.78
Rot. Bonds4

About N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 83984111) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID83984111
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC NameN-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1c(CCNCC(F)(F)F)c2cc3c(cc2n1C)CNC3
InChIInChI=1S/C16H20F3N3/c1-10-13(3-4-20-9-16(17,18)19)14-5-11-7-21-8-12(11)6-15(14)22(10)2/h5-6,20-21H,3-4,7-9H2,1-2H3
InChIKeySOJBNSZHEQVGFR-UHFFFAOYSA-N
XLogP2.78
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine (CID 83984111) is N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine is Cc1c(CCNCC(F)(F)F)c2cc3c(cc2n1C)CNC3.
What is the InChIKey of N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is SOJBNSZHEQVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-10-13(3-4-20-9-16(17,18)19)14-5-11-7-21-8-12(11)6-15(14)22(10)2/h5-6,20-21H,3-4,7-9H2,1-2H3.
What are the key properties of N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 311.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).