tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate

C30H40Br2N6O4 — CID 157189974

IUPACtert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br
InChIInChI=1S/2C15H20BrN3O2/c2*1-9(17-14(20)21-15(2,3)4)13-10(16)8-12-11(18-13)6-7-19(12)5/h2*6-9H,1-5H3,(H,17,20)/t2*9-/m10/s1
InChIKeyAPOWPSGVGIFYNT-IGXPJQGBSA-N
MW708.50 g/mol
LogP7.84
Rot. Bonds4

About tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate (PubChem CID 157189974) has the molecular formula C30H40Br2N6O4 and a molecular weight of 708.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate
PubChem CID157189974
Molecular FormulaC30H40Br2N6O4
Molecular Weight708.50 g/mol
Exact Mass706.15
IUPAC Nametert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br
InChIInChI=1S/2C15H20BrN3O2/c2*1-9(17-14(20)21-15(2,3)4)13-10(16)8-12-11(18-13)6-7-19(12)5/h2*6-9H,1-5H3,(H,17,20)/t2*9-/m10/s1
InChIKeyAPOWPSGVGIFYNT-IGXPJQGBSA-N
XLogP7.84
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.50
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate with MolForge

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Related Compounds

1,1-Dimethylethyl 3-bromo-1H-pyrrolo(3,2-b)pyridine-1-carboxylate
CID 68565718
1,1-Dimethylethyl 4-(1H-pyrrolo[3,2-b]pyridin-7-yl)-1-piperazinecarboxylate
CID 69556727
tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466199
tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466242
tert-butyl N-[(1R)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628997
tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154629076
Tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate
CID 11533074
2-(3-(S)-Amino-2-oxo-pyrrolidin-1-ylmethyl)-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester
CID 53771325
Tert-butyl 2-[(3-amino-2-oxopyrrolidin-1-yl)methyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 57095288
2-(3-(S)-tert-Butoxycarbonylamino-2-oxopyrrolidin-1-ylmethyl)-pyrrolo[3,2-b]pyridine-1-carboxylic acid ethyl ester
CID 57277291
tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 57613589
tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 59151081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate (CID 157189974) is tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate?
The InChIKey is APOWPSGVGIFYNT-IGXPJQGBSA-N. The full InChI is InChI=1S/2C15H20BrN3O2/c2*1-9(17-14(20)21-15(2,3)4)13-10(16)8-12-11(18-13)6-7-19(12)5/h2*6-9H,1-5H3,(H,17,20)/t2*9-/m10/s1.
What are the key properties of tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate has a molecular weight of 708.50 g/mol, XLogP of 7.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate is sourced from PubChem (CID 157189974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).