2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H24F3N3 — CID 71020175

IUPAC2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCC2=CNCC=C2C(F)(F)F)CCN(C)C1
InChIInChI=1S/C21H24F3N3/c1-14-3-4-19-16(11-14)17-13-26(2)9-7-20(17)27(19)10-6-15-12-25-8-5-18(15)21(22,23)24/h3-5,11-12,25H,6-10,13H2,1-2H3
InChIKeyVEGZKQRIWJQXRH-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.30
Rot. Bonds3

About 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 71020175) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID71020175
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCC2=CNCC=C2C(F)(F)F)CCN(C)C1
InChIInChI=1S/C21H24F3N3/c1-14-3-4-19-16(11-14)17-13-26(2)9-7-20(17)27(19)10-6-15-12-25-8-5-18(15)21(22,23)24/h3-5,11-12,25H,6-10,13H2,1-2H3
InChIKeyVEGZKQRIWJQXRH-UHFFFAOYSA-N
XLogP4.30
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 71020175) is 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CCC2=CNCC=C2C(F)(F)F)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is VEGZKQRIWJQXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-14-3-4-19-16(11-14)17-13-26(2)9-7-20(17)27(19)10-6-15-12-25-8-5-18(15)21(22,23)24/h3-5,11-12,25H,6-10,13H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 375.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 71020175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).