1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine

C25H23F3N4O — CID 162560211

IUPAC1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine
SMILES[H]/N=c1\cc(OCc2ccccc2)ccn1-c1ccc2c3c(n(C(F)(F)F)c2c1)CN(C)CC3
InChIInChI=1S/C25H23F3N4O/c1-30-11-10-21-20-8-7-18(13-22(20)32(23(21)15-30)25(26,27)28)31-12-9-19(14-24(31)29)33-16-17-5-3-2-4-6-17/h2-9,12-14,29H,10-11,15-16H2,1H3/b29-24+
InChIKeyZDQIRHGWVQUQLY-RMLRFSFXSA-N
MW452.48 g/mol
LogP4.95
Rot. Bonds4

About 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine

1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine (PubChem CID 162560211) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine.

Molecular Properties

Compound Name1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine
PubChem CID162560211
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine
SMILES[H]/N=c1\cc(OCc2ccccc2)ccn1-c1ccc2c3c(n(C(F)(F)F)c2c1)CN(C)CC3
InChIInChI=1S/C25H23F3N4O/c1-30-11-10-21-20-8-7-18(13-22(20)32(23(21)15-30)25(26,27)28)31-12-9-19(14-24(31)29)33-16-17-5-3-2-4-6-17/h2-9,12-14,29H,10-11,15-16H2,1H3/b29-24+
InChIKeyZDQIRHGWVQUQLY-RMLRFSFXSA-N
XLogP4.95
TPSA46.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 90292390
1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90292347
1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride
CID 68657490
1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90361198
1-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl)-4-phenylmethoxypyridin-2-one
CID 129143878
1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid
CID 68658147
1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657698
1-[2-(2,2-difluoropropyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 162212415
1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657227
ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833711
1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;methane
CID 161383241
4-(5-chloro-2-pyridinyl)-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;4-(5-chloro-2-pyridinyl)-1-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)pyridin-2-one;1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-methyl-2-pyridinyl)pyridin-2-one;5-(4-methylphenyl)-2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)pyridazin-3-one;4-(5-methyl-2-pyridinyl)-1-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)pyridin-2-one;2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-5-phenylmethoxypyridazin-3-one
CID 160977774

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine?
The IUPAC name of 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine (CID 162560211) is 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine.
What is the SMILES notation for 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine?
The canonical SMILES for 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine is [H]/N=c1\cc(OCc2ccccc2)ccn1-c1ccc2c3c(n(C(F)(F)F)c2c1)CN(C)CC3.
What is the InChIKey of 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine?
The InChIKey is ZDQIRHGWVQUQLY-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-30-11-10-21-20-8-7-18(13-22(20)32(23(21)15-30)25(26,27)28)31-12-9-19(14-24(31)29)33-16-17-5-3-2-4-6-17/h2-9,12-14,29H,10-11,15-16H2,1H3/b29-24+.
What are the key properties of 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine?
1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine has a molecular weight of 452.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine is sourced from PubChem (CID 162560211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).