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

C46H46Br4N6O6 — CID 139182666

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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Related Compounds

tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607291
tert-butyl N-[(2R)-1-[[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607292
tert-butyl N-[(2S)-1-[[(2R,5R,11bS)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11621814
tert-butyl N-[(2R)-1-[[(2S,5S,11bR)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11700447
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11707484
tert-butyl N-[(2R)-1-[[(2R,5R,11bS)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11714635
tert-butyl N-[(2R)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11714636
tert-butyl N-[(2S)-1-[[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11534981
tert-butyl N-[3-[3-[4-(5-bromo-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]carbamate
CID 44453034
1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248792
3,3-Bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynyl-indolin-2-one
CID 53307698
3,3-Bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]indolin-2-one
CID 56669901

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).