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

C24H27BrN2O3 — CID 178086760

IUPAC[2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
SMILESCCn1c2c(c3cc(Br)ccc31)C(C(C)(C)COC(C)=O)[C@H](OC)c1ncccc1-2
InChIInChI=1S/C24H27BrN2O3/c1-6-27-18-10-9-15(25)12-17(18)19-20(24(3,4)13-30-14(2)28)23(29-5)21-16(22(19)27)8-7-11-26-21/h7-12,20,23H,6,13H2,1-5H3/t20?,23-/m0/s1
InChIKeyIDMBEVFHFQBKQH-AKRCKQFNSA-N
MW471.40 g/mol
LogP5.86
Rot. Bonds5

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

[2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate (PubChem CID 178086760) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is [2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
PubChem CID178086760
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name[2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate
SMILESCCn1c2c(c3cc(Br)ccc31)C(C(C)(C)COC(C)=O)[C@H](OC)c1ncccc1-2
InChIInChI=1S/C24H27BrN2O3/c1-6-27-18-10-9-15(25)12-17(18)19-20(24(3,4)13-30-14(2)28)23(29-5)21-16(22(19)27)8-7-11-26-21/h7-12,20,23H,6,13H2,1-5H3/t20?,23-/m0/s1
InChIKeyIDMBEVFHFQBKQH-AKRCKQFNSA-N
XLogP5.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropan-1-ol
CID 156736476
[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104437
[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178087275
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate
CID 156736961
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 170238288
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 174216676
[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104231
[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate
CID 176804537
1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone
CID 58132375
3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
CID 159907505

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-methylpropyl] acetate?
The IUPAC name of [2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate (CID 178086760) is [2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate?
The canonical SMILES for [2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate is CCn1c2c(c3cc(Br)ccc31)C(C(C)(C)COC(C)=O)[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-methylpropyl] acetate?
The InChIKey is IDMBEVFHFQBKQH-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-6-27-18-10-9-15(25)12-17(18)19-20(24(3,4)13-30-14(2)28)23(29-5)21-16(22(19)27)8-7-11-26-21/h7-12,20,23H,6,13H2,1-5H3/t20?,23-/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-methylpropyl] acetate?
[2-[(5S)-8-bromo-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate has a molecular weight of 471.40 g/mol, XLogP of 5.86, 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-11-ethyl-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-6-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 178086760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).