[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

C28H36BrN3O3 — CID 178087275

IUPAC[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(C3CNC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C28H36BrN3O3/c1-7-32-25-9-8-21(29)11-22(25)24(12-28(4,5)16-35-18(3)33)27(32)23-10-19(20-13-30-14-20)15-31-26(23)17(2)34-6/h8-11,15,17,20,30H,7,12-14,16H2,1-6H3/t17-/m0/s1
InChIKeyHSRRQOWAYMIXQY-KRWDZBQOSA-N
MW542.52 g/mol
LogP6.01
Rot. Bonds9

About [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 178087275) has the molecular formula C28H36BrN3O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID178087275
Molecular FormulaC28H36BrN3O3
Molecular Weight542.52 g/mol
Exact Mass541.19
IUPAC Name[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cc(C3CNC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C28H36BrN3O3/c1-7-32-25-9-8-21(29)11-22(25)24(12-28(4,5)16-35-18(3)33)27(32)23-10-19(20-13-30-14-20)15-31-26(23)17(2)34-6/h8-11,15,17,20,30H,7,12-14,16H2,1-6H3/t17-/m0/s1
InChIKeyHSRRQOWAYMIXQY-KRWDZBQOSA-N
XLogP6.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104437
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-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
[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-[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-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
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
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
benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 176875053
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 166116296

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (CID 178087275) is [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(C3CNC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.
What is the InChIKey of [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is HSRRQOWAYMIXQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H36BrN3O3/c1-7-32-25-9-8-21(29)11-22(25)24(12-28(4,5)16-35-18(3)33)27(32)23-10-19(20-13-30-14-20)15-31-26(23)17(2)34-6/h8-11,15,17,20,30H,7,12-14,16H2,1-6H3/t17-/m0/s1.
What are the key properties of [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 542.52 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 178087275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).