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

C31H39BrN4O5S — CID 178104277

IUPAC3-[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
SMILESCCn1c(-c2cc(-c3ncc(CN4CCS(=O)(=O)CC4)o3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C31H39BrN4O5S/c1-6-36-27-8-7-22(32)14-24(27)26(15-31(3,4)19-37)29(36)25-13-21(16-33-28(25)20(2)40-5)30-34-17-23(41-30)18-35-9-11-42(38,39)12-10-35/h7-8,13-14,16-17,20,37H,6,9-12,15,18-19H2,1-5H3/t20-/m0/s1
InChIKeyYPPDMMKSUYGEQZ-FQEVSTJZSA-N
MW659.65 g/mol
LogP5.64
Rot. Bonds10

About 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

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 (PubChem CID 178104277) has the molecular formula C31H39BrN4O5S and a molecular weight of 659.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID178104277
Molecular FormulaC31H39BrN4O5S
Molecular Weight659.65 g/mol
Exact Mass658.18
IUPAC Name3-[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
SMILESCCn1c(-c2cc(-c3ncc(CN4CCS(=O)(=O)CC4)o3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C31H39BrN4O5S/c1-6-36-27-8-7-22(32)14-24(27)26(15-31(3,4)19-37)29(36)25-13-21(16-33-28(25)20(2)40-5)30-34-17-23(41-30)18-35-9-11-42(38,39)12-10-35/h7-8,13-14,16-17,20,37H,6,9-12,15,18-19H2,1-5H3/t20-/m0/s1
InChIKeyYPPDMMKSUYGEQZ-FQEVSTJZSA-N
XLogP5.64
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104437
[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-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178087275
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-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 174216720
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 166116296
[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol
CID 178176884
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(-c2cc(-c3ncc(CN4CCS(=O)(=O)CC4)o3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21.
What is the InChIKey of 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?
The InChIKey is YPPDMMKSUYGEQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H39BrN4O5S/c1-6-36-27-8-7-22(32)14-24(27)26(15-31(3,4)19-37)29(36)25-13-21(16-33-28(25)20(2)40-5)30-34-17-23(41-30)18-35-9-11-42(38,39)12-10-35/h7-8,13-14,16-17,20,37H,6,9-12,15,18-19H2,1-5H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 659.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178104277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).