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Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate

C46H46Br4N6O6 — CID 139182666

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21.CN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/2C23H23Br2N3O3/c2*1-22(2,3)31-21(30)26-23(16-11-14(25)7-9-19(16)28(5)20(23)29)17-12-27(4)18-8-6-13(24)10-15(17)18/h2*6-12H,1-5H3,(H,26,30)/t2*23-/m11/s1
InChIKeyZSDSRGKTCGYZEI-RFAQQLIWSA-N
MW1098.53 g/mol
LogP10.90
Rot. Bonds4

About Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate

Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate (PubChem CID 139182666) has the molecular formula C46H46Br4N6O6 and a molecular weight of 1098.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate
PubChem CID139182666
Molecular FormulaC46H46Br4N6O6
Molecular Weight1098.53 g/mol
Exact Mass1094.02
IUPAC Nametert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21.CN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/2C23H23Br2N3O3/c2*1-22(2,3)31-21(30)26-23(16-11-14(25)7-9-19(16)28(5)20(23)29)17-12-27(4)18-8-6-13(24)10-15(17)18/h2*6-12H,1-5H3,(H,26,30)/t2*23-/m11/s1
InChIKeyZSDSRGKTCGYZEI-RFAQQLIWSA-N
XLogP10.90
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.53
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate (CID 139182666) is tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate is CN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21.CN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21.
What is the InChIKey of Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate?
The InChIKey is ZSDSRGKTCGYZEI-RFAQQLIWSA-N. The full InChI is InChI=1S/2C23H23Br2N3O3/c2*1-22(2,3)31-21(30)26-23(16-11-14(25)7-9-19(16)28(5)20(23)29)17-12-27(4)18-8-6-13(24)10-15(17)18/h2*6-12H,1-5H3,(H,26,30)/t2*23-/m11/s1.
What are the key properties of Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate?
Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate has a molecular weight of 1098.53 g/mol, XLogP of 10.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 139182666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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