2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22F3N3 — CID 25233338

IUPAC2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C21H22F3N3/c1-14-3-5-18-16(11-14)17-13-26(2)9-8-19(17)27(18)10-7-15-4-6-20(25-12-15)21(22,23)24/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyNJUCJKNZVOVJRX-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.59
Rot. Bonds3

About 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 25233338) has the molecular formula C21H22F3N3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID25233338
Molecular FormulaC21H22F3N3
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC Name2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C21H22F3N3/c1-14-3-5-18-16(11-14)17-13-26(2)9-8-19(17)27(18)10-7-15-4-6-20(25-12-15)21(22,23)24/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyNJUCJKNZVOVJRX-UHFFFAOYSA-N
XLogP4.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
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-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 25233338) is 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is NJUCJKNZVOVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3/c1-14-3-5-18-16(11-14)17-13-26(2)9-8-19(17)27(18)10-7-15-4-6-20(25-12-15)21(22,23)24/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 373.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 25233338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).