1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea

C28H36N4O — CID 67794423

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
SMILESC=Cc1cn(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C28H36N4O/c1-6-21-17-32(26-24(21)13-10-16-29-26)28(14-7-8-15-28)18-30-27(33)31-25-22(19(2)3)11-9-12-23(25)20(4)5/h6,9-13,16-17,19-20H,1,7-8,14-15,18H2,2-5H3,(H2,30,31,33)
InChIKeyNMVGWIVLXOCWDD-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.02
Rot. Bonds7

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea (PubChem CID 67794423) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
PubChem CID67794423
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
SMILESC=Cc1cn(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C28H36N4O/c1-6-21-17-32(26-24(21)13-10-16-29-26)28(14-7-8-15-28)18-30-27(33)31-25-22(19(2)3)11-9-12-23(25)20(4)5/h6,9-13,16-17,19-20H,1,7-8,14-15,18H2,2-5H3,(H2,30,31,33)
InChIKeyNMVGWIVLXOCWDD-UHFFFAOYSA-N
XLogP7.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea (CID 67794423) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea is C=Cc1cn(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The InChIKey is NMVGWIVLXOCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-6-21-17-32(26-24(21)13-10-16-29-26)28(14-7-8-15-28)18-30-27(33)31-25-22(19(2)3)11-9-12-23(25)20(4)5/h6,9-13,16-17,19-20H,1,7-8,14-15,18H2,2-5H3,(H2,30,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea has a molecular weight of 444.62 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea is sourced from PubChem (CID 67794423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).