2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol

C22H25BrN2O2 — CID 156736476

IUPAC2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol
SMILESCCn1c2c(c3cc(Br)ccc31)C(C(C)(C)CO)[C@H](OC)c1ncccc1-2
InChIInChI=1S/C22H25BrN2O2/c1-5-25-16-9-8-13(23)11-15(16)17-18(22(2,3)12-26)21(27-4)19-14(20(17)25)7-6-10-24-19/h6-11,18,21,26H,5,12H2,1-4H3/t18?,21-/m0/s1
InChIKeyJAAPVBYJMSOAHL-ZYZRXSCRSA-N
MW429.36 g/mol
LogP5.29
Rot. Bonds4

About 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol

2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol (PubChem CID 156736476) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol
PubChem CID156736476
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol
SMILESCCn1c2c(c3cc(Br)ccc31)C(C(C)(C)CO)[C@H](OC)c1ncccc1-2
InChIInChI=1S/C22H25BrN2O2/c1-5-25-16-9-8-13(23)11-15(16)17-18(22(2,3)12-26)21(27-4)19-14(20(17)25)7-6-10-24-19/h6-11,18,21,26H,5,12H2,1-4H3/t18?,21-/m0/s1
InChIKeyJAAPVBYJMSOAHL-ZYZRXSCRSA-N
XLogP5.29
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ergoline-8-beta-methanol, 1,6-dimethyl-10-methoxy-
CID 198149
(1-tert-Butyl-10-methoxy-6-methylergolin-8-yl)methanol
CID 3087265
10-Methoxy-1,6-dimethylergoline-8beta-methanol
CID 9796365
Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8-beta)-
CID 3064608
10-Methoxy-1,6-dimethylergoline-8-methanol
CID 57055917
(8beta)-10-Methoxy-6-methylergoline-1,8-dimethanol
CID 101607606
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
(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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol (CID 156736476) is 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol is CCn1c2c(c3cc(Br)ccc31)C(C(C)(C)CO)[C@H](OC)c1ncccc1-2.
What is the InChIKey of 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol?
The InChIKey is JAAPVBYJMSOAHL-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-5-25-16-9-8-13(23)11-15(16)17-18(22(2,3)12-26)21(27-4)19-14(20(17)25)7-6-10-24-19/h6-11,18,21,26H,5,12H2,1-4H3/t18?,21-/m0/s1.
What are the key properties of 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol?
2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol has a molecular weight of 429.36 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 156736476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).