[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate

C24H24BrF3N2O3 — CID 166145091

IUPAC[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
SMILESCO[C@@H]1c2ncccc2-c2c(c3cc(Br)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O
InChIInChI=1S/C24H24BrF3N2O3/c1-13(31)33-12-23(2,3)19-18-16-10-14(25)7-8-17(16)30(11-24(26,27)28)21(18)15-6-5-9-29-20(15)22(19)32-4/h5-10,19,22H,11-12H2,1-4H3/t19?,22-/m0/s1
InChIKeyMBPHBHHRUQQXNC-BPARTEKVSA-N
MW525.37 g/mol
LogP6.40
Rot. Bonds5

About [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate

[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate (PubChem CID 166145091) has the molecular formula C24H24BrF3N2O3 and a molecular weight of 525.37 g/mol. Its IUPAC name is [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
PubChem CID166145091
Molecular FormulaC24H24BrF3N2O3
Molecular Weight525.37 g/mol
Exact Mass524.09
IUPAC Name[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
SMILESCO[C@@H]1c2ncccc2-c2c(c3cc(Br)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O
InChIInChI=1S/C24H24BrF3N2O3/c1-13(31)33-12-23(2,3)19-18-16-10-14(25)7-8-17(16)30(11-24(26,27)28)21(18)15-6-5-9-29-20(15)22(19)32-4/h5-10,19,22H,11-12H2,1-4H3/t19?,22-/m0/s1
InChIKeyMBPHBHHRUQQXNC-BPARTEKVSA-N
XLogP6.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.37
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Bromo-1-methylindol-3-yl)-4-[(4-ethylphenyl)methoxymethyl]-6-(trifluoromethyl)quinoline
CID 18729555
3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312345
3-[5-Bromo-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312346
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane
CID 156679015
tert-butyl 3-[(5S)-6-(1-acetyloxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]pyrrolidine-1-carboxylate
CID 166115509
(S)-3-(5-bromo-2-(2-(1-methoxyethyl)pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-3-yl)-2,2-dimethylpropyl acetate
CID 166115610
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166116025
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166116115
[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166116129
[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid
CID 166116153
[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166116292
[3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166116297

Frequently Asked Questions

What is the IUPAC name of [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate?
The IUPAC name of [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate (CID 166145091) is [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate?
The canonical SMILES for [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate is CO[C@@H]1c2ncccc2-c2c(c3cc(Br)ccc3n2CC(F)(F)F)C1C(C)(C)COC(C)=O.
What is the InChIKey of [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate?
The InChIKey is MBPHBHHRUQQXNC-BPARTEKVSA-N. The full InChI is InChI=1S/C24H24BrF3N2O3/c1-13(31)33-12-23(2,3)19-18-16-10-14(25)7-8-17(16)30(11-24(26,27)28)21(18)15-6-5-9-29-20(15)22(19)32-4/h5-10,19,22H,11-12H2,1-4H3/t19?,22-/m0/s1.
What are the key properties of [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate?
[2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate has a molecular weight of 525.37 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5S)-8-bromo-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 166145091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).