tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

C26H26BrClN4O3 — CID 58087458

IUPACtert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C26H26BrClN4O3/c1-26(2,3)35-25(33)32(15-16-5-8-19(28)9-6-16)22-10-7-17(12-29-22)23(34-4)21-14-31-24-20(21)11-18(27)13-30-24/h5-14,23H,15H2,1-4H3,(H,30,31)
InChIKeyFURJMBMENNEMSP-UHFFFAOYSA-N
MW557.88 g/mol
LogP7.05
Rot. Bonds6

About tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 58087458) has the molecular formula C26H26BrClN4O3 and a molecular weight of 557.88 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
PubChem CID58087458
Molecular FormulaC26H26BrClN4O3
Molecular Weight557.88 g/mol
Exact Mass556.09
IUPAC Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C26H26BrClN4O3/c1-26(2,3)35-25(33)32(15-16-5-8-19(28)9-6-16)22-10-7-17(12-29-22)23(34-4)21-14-31-24-20(21)11-18(27)13-30-24/h5-14,23H,15H2,1-4H3,(H,30,31)
InChIKeyFURJMBMENNEMSP-UHFFFAOYSA-N
XLogP7.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 58087458) is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is COC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is FURJMBMENNEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O3/c1-26(2,3)35-25(33)32(15-16-5-8-19(28)9-6-16)22-10-7-17(12-29-22)23(34-4)21-14-31-24-20(21)11-18(27)13-30-24/h5-14,23H,15H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 557.88 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 58087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).