tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate

C38H43N5O6S — CID 90027784

IUPACtert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C38H43N5O6S/c1-27-7-10-32(11-8-27)50(45,46)43-26-34(33-22-28(25-40-36(33)43)6-5-15-41-18-20-47-21-19-41)29-9-12-35(30(23-29)24-39)48-31-13-16-42(17-14-31)37(44)49-38(2,3)4/h5-12,22-23,25-26,31H,13-21H2,1-4H3/b6-5+
InChIKeyZJGVQCQBAJLRPT-AATRIKPKSA-N
MW697.86 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 90027784) has the molecular formula C38H43N5O6S and a molecular weight of 697.86 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate
PubChem CID90027784
Molecular FormulaC38H43N5O6S
Molecular Weight697.86 g/mol
Exact Mass697.29
IUPAC Nametert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C38H43N5O6S/c1-27-7-10-32(11-8-27)50(45,46)43-26-34(33-22-28(25-40-36(33)43)6-5-15-41-18-20-47-21-19-41)29-9-12-35(30(23-29)24-39)48-31-13-16-42(17-14-31)37(44)49-38(2,3)4/h5-12,22-23,25-26,31H,13-21H2,1-4H3/b6-5+
InChIKeyZJGVQCQBAJLRPT-AATRIKPKSA-N
XLogP6.24
TPSA126.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate (CID 90027784) is tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ZJGVQCQBAJLRPT-AATRIKPKSA-N. The full InChI is InChI=1S/C38H43N5O6S/c1-27-7-10-32(11-8-27)50(45,46)43-26-34(33-22-28(25-40-36(33)43)6-5-15-41-18-20-47-21-19-41)29-9-12-35(30(23-29)24-39)48-31-13-16-42(17-14-31)37(44)49-38(2,3)4/h5-12,22-23,25-26,31H,13-21H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 697.86 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 90027784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).