tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate

About tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 171081994) has the molecular formula C35H43ClN4O6S and a molecular weight of 683.27 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
PubChem CID	171081994
Molecular Formula	C35H43ClN4O6S
Molecular Weight	683.27 g/mol
Exact Mass	682.26
IUPAC Name	tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
SMILES	Cn1cc(-c2cc(NS(=O)(=O)CCCCl)ccc2Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2cc[nH]c2c1=O
InChI	InChI=1S/C35H43ClN4O6S/c1-35(2,3)46-34(42)40-19-15-25(16-20-40)7-6-24-8-11-27(12-9-24)45-31-13-10-26(38-47(43,44)21-5-17-36)22-29(31)30-23-39(4)33(41)32-28(30)14-18-37-32/h8-14,18,22-23,25,37-38H,5-7,15-17,19-21H2,1-4H3
InChIKey	BQLWXGLRBUYZMQ-UHFFFAOYSA-N
XLogP	7.28
TPSA	122.73 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.27
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate (CID 171081994) is tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate is Cn1cc(-c2cc(NS(=O)(=O)CCCCl)ccc2Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2cc[nH]c2c1=O.

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

The InChIKey is BQLWXGLRBUYZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O6S/c1-35(2,3)46-34(42)40-19-15-25(16-20-40)7-6-24-8-11-27(12-9-24)45-31-13-10-26(38-47(43,44)21-5-17-36)22-29(31)30-23-39(4)33(41)32-28(30)14-18-37-32/h8-14,18,22-23,25,37-38H,5-7,15-17,19-21H2,1-4H3.

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

tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 683.27 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171081994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).