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

C22H23F3N2 — CID 142759448

IUPAC1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCc3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C
InChIInChI=1S/C22H23F3N2/c1-15-21-18-5-3-4-6-19(18)27(20(21)12-13-26(15)2)14-11-16-7-9-17(10-8-16)22(23,24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyGSACFJKGMFCVPX-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.45
Rot. Bonds3

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

1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 142759448) has the molecular formula C22H23F3N2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID142759448
Molecular FormulaC22H23F3N2
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCc3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C
InChIInChI=1S/C22H23F3N2/c1-15-21-18-5-3-4-6-19(18)27(20(21)12-13-26(15)2)14-11-16-7-9-17(10-8-16)22(23,24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyGSACFJKGMFCVPX-UHFFFAOYSA-N
XLogP5.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029828
8-ethyl-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142758891
8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759165
6-fluoro-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759603
6-fluoro-5-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759079
8-ethyl-1,2-dimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759164
ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 143798800
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 10566218
1-ethyl-2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759046
2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 143825782
2,3,7,9-tetramethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759557
4-[2-(1-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]morpholine
CID 86634532

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 142759448) is 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1c2c(n(CCc3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C.
What is the InChIKey of 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is GSACFJKGMFCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2/c1-15-21-18-5-3-4-6-19(18)27(20(21)12-13-26(15)2)14-11-16-7-9-17(10-8-16)22(23,24)25/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 372.43 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 142759448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).