tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate

About tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 171083028) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate
PubChem CID	171083028
Molecular Formula	C28H32N4O5
Molecular Weight	504.59 g/mol
Exact Mass	504.24
IUPAC Name	tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate
SMILES	CN(CCOc1cccc(Oc2ccc(N)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1)C(=O)OC(C)(C)C
InChI	InChI=1S/C28H32N4O5/c1-28(2,3)37-27(34)31(4)13-14-35-19-7-6-8-20(16-19)36-24-10-9-18(29)15-22(24)23-17-32(5)26(33)25-21(23)11-12-30-25/h6-12,15-17,30H,13-14,29H2,1-5H3
InChIKey	QWLFSHZKXBTNIA-UHFFFAOYSA-N
XLogP	5.15
TPSA	111.81 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate (CID 171083028) is tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1cccc(Oc2ccc(N)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is QWLFSHZKXBTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)37-27(34)31(4)13-14-35-19-7-6-8-20(16-19)36-24-10-9-18(29)15-22(24)23-17-32(5)26(33)25-21(23)11-12-30-25/h6-12,15-17,30H,13-14,29H2,1-5H3.

What are the key properties of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 504.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 171083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).