(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine

C15H23F3N4 — CID 163743201

IUPAC(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine
SMILESCC(NCCC1=CNC2CCC=C(N)C12)/C(N)=C\C(F)(F)F
InChIInChI=1S/C15H23F3N4/c1-9(12(20)7-15(16,17)18)21-6-5-10-8-22-13-4-2-3-11(19)14(10)13/h3,7-9,13-14,21-22H,2,4-6,19-20H2,1H3/b12-7+
InChIKeyLJOIINMPPYMZGI-KPKJPENVSA-N
MW316.37 g/mol
LogP1.87
Rot. Bonds5

About (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine

(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine (PubChem CID 163743201) has the molecular formula C15H23F3N4 and a molecular weight of 316.37 g/mol. Its IUPAC name is (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine.

Molecular Properties

Compound Name(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine
PubChem CID163743201
Molecular FormulaC15H23F3N4
Molecular Weight316.37 g/mol
Exact Mass316.19
IUPAC Name(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine
SMILESCC(NCCC1=CNC2CCC=C(N)C12)/C(N)=C\C(F)(F)F
InChIInChI=1S/C15H23F3N4/c1-9(12(20)7-15(16,17)18)21-6-5-10-8-22-13-4-2-3-11(19)14(10)13/h3,7-9,13-14,21-22H,2,4-6,19-20H2,1H3/b12-7+
InChIKeyLJOIINMPPYMZGI-KPKJPENVSA-N
XLogP1.87
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine?
The IUPAC name of (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine (CID 163743201) is (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine.
What is the SMILES notation for (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine?
The canonical SMILES for (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine is CC(NCCC1=CNC2CCC=C(N)C12)/C(N)=C\C(F)(F)F.
What is the InChIKey of (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine?
The InChIKey is LJOIINMPPYMZGI-KPKJPENVSA-N. The full InChI is InChI=1S/C15H23F3N4/c1-9(12(20)7-15(16,17)18)21-6-5-10-8-22-13-4-2-3-11(19)14(10)13/h3,7-9,13-14,21-22H,2,4-6,19-20H2,1H3/b12-7+.
What are the key properties of (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine?
(E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine has a molecular weight of 316.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[2-(4-amino-3a,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-5,5,5-trifluoropent-3-ene-2,3-diamine is sourced from PubChem (CID 163743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).