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

C23H24BrN3O3 — CID 102451334

IUPACtert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccccc23)c2cc(Br)ccc21
InChIInChI=1S/C23H24BrN3O3/c1-22(2,3)30-21(29)25-23(17-13-26(4)18-9-7-6-8-15(17)18)16-12-14(24)10-11-19(16)27(5)20(23)28/h6-13H,1-5H3,(H,25,29)/t23-/m1/s1
InChIKeyCBOONMNJLNLQGV-HSZRJFAPSA-N
MW470.37 g/mol
LogP4.69
Rot. Bonds2

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

tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate (PubChem CID 102451334) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
PubChem CID102451334
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Nametert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccccc23)c2cc(Br)ccc21
InChIInChI=1S/C23H24BrN3O3/c1-22(2,3)30-21(29)25-23(17-13-26(4)18-9-7-6-8-15(17)18)16-12-14(24)10-11-19(16)27(5)20(23)28/h6-13H,1-5H3,(H,25,29)/t23-/m1/s1
InChIKeyCBOONMNJLNLQGV-HSZRJFAPSA-N
XLogP4.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-5-methoxy-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451331
tert-butyl N-[(3S)-1-methyl-3-(1-methylindol-3-yl)-2-oxo-5-(trifluoromethoxy)indol-3-yl]carbamate
CID 102451333
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 132531168
tert-butyl N-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
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tert-butyl N-[(3S)-3-(1-acetyl-3-oxo-2H-indol-2-yl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
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tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
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tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
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(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
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methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 56958646
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate (CID 102451334) is tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate is CN1C(=O)[C@](NC(=O)OC(C)(C)C)(c2cn(C)c3ccccc23)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate?
The InChIKey is CBOONMNJLNLQGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-22(2,3)30-21(29)25-23(17-13-26(4)18-9-7-6-8-15(17)18)16-12-14(24)10-11-19(16)27(5)20(23)28/h6-13H,1-5H3,(H,25,29)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate?
tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate has a molecular weight of 470.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 102451334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).