N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine

C21H28F3N3 — CID 142184344

IUPACN,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine
SMILESCN(C)CCCN1CCC2Cc3[nH]c4ccc(C(F)(F)F)cc4c3CC2C1
InChIInChI=1S/C21H28F3N3/c1-26(2)7-3-8-27-9-6-14-11-20-17(10-15(14)13-27)18-12-16(21(22,23)24)4-5-19(18)25-20/h4-5,12,14-15,25H,3,6-11,13H2,1-2H3
InChIKeyGYZKBOZNDXBKAB-UHFFFAOYSA-N
MW379.47 g/mol
LogP4.18
Rot. Bonds4

About N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine

N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine (PubChem CID 142184344) has the molecular formula C21H28F3N3 and a molecular weight of 379.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine
PubChem CID142184344
Molecular FormulaC21H28F3N3
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC NameN,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine
SMILESCN(C)CCCN1CCC2Cc3[nH]c4ccc(C(F)(F)F)cc4c3CC2C1
InChIInChI=1S/C21H28F3N3/c1-26(2)7-3-8-27-9-6-14-11-20-17(10-15(14)13-27)18-12-16(21(22,23)24)4-5-19(18)25-20/h4-5,12,14-15,25H,3,6-11,13H2,1-2H3
InChIKeyGYZKBOZNDXBKAB-UHFFFAOYSA-N
XLogP4.18
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine (CID 142184344) is N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine is CN(C)CCCN1CCC2Cc3[nH]c4ccc(C(F)(F)F)cc4c3CC2C1.
What is the InChIKey of N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine?
The InChIKey is GYZKBOZNDXBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3/c1-26(2)7-3-8-27-9-6-14-11-20-17(10-15(14)13-27)18-12-16(21(22,23)24)4-5-19(18)25-20/h4-5,12,14-15,25H,3,6-11,13H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine?
N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine has a molecular weight of 379.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine is sourced from PubChem (CID 142184344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).