[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C25H31BrN2O4 — CID 178104437

IUPAC[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(O)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C25H31BrN2O4/c1-7-28-22-9-8-17(26)10-19(22)21(12-25(4,5)14-32-16(3)29)24(28)20-11-18(30)13-27-23(20)15(2)31-6/h8-11,13,15,30H,7,12,14H2,1-6H3
InChIKeyXJWDDDIYBNYUAG-UHFFFAOYSA-N
MW503.44 g/mol
LogP6.03
Rot. Bonds8

About [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 178104437) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID178104437
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Name[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(O)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C25H31BrN2O4/c1-7-28-22-9-8-17(26)10-19(22)21(12-25(4,5)14-32-16(3)29)24(28)20-11-18(30)13-27-23(20)15(2)31-6/h8-11,13,15,30H,7,12,14H2,1-6H3
InChIKeyXJWDDDIYBNYUAG-UHFFFAOYSA-N
XLogP6.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate with MolForge

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Related Compounds

[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-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-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178086589
3-[5-bromo-2-[5-[5-[(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-dimethylpropan-1-ol
CID 178104277
3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
CID 178104184
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 166116296
[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
methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178086999

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 178104437) is [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(O)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.
What is the InChIKey of [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is XJWDDDIYBNYUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-7-28-22-9-8-17(26)10-19(22)21(12-25(4,5)14-32-16(3)29)24(28)20-11-18(30)13-27-23(20)15(2)31-6/h8-11,13,15,30H,7,12,14H2,1-6H3.
What are the key properties of [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 503.44 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 178104437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).