1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea

C28H32N4O — CID 15222556

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)n1ccc2cccnc21
InChIInChI=1S/C28H32N4O/c1-19(2)23-13-8-14-24(20(3)4)26(23)31-28(33)30-18-25(21-10-6-5-7-11-21)32-17-15-22-12-9-16-29-27(22)32/h5-17,19-20,25H,18H2,1-4H3,(H2,30,31,33)
InChIKeyDIQGRDLBPJEZEC-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.69
Rot. Bonds7

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea (PubChem CID 15222556) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
PubChem CID15222556
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)n1ccc2cccnc21
InChIInChI=1S/C28H32N4O/c1-19(2)23-13-8-14-24(20(3)4)26(23)31-28(33)30-18-25(21-10-6-5-7-11-21)32-17-15-22-12-9-16-29-27(22)32/h5-17,19-20,25H,18H2,1-4H3,(H2,30,31,33)
InChIKeyDIQGRDLBPJEZEC-UHFFFAOYSA-N
XLogP6.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.69
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-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea (CID 15222556) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)n1ccc2cccnc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea?
The InChIKey is DIQGRDLBPJEZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-19(2)23-13-8-14-24(20(3)4)26(23)31-28(33)30-18-25(21-10-6-5-7-11-21)32-17-15-22-12-9-16-29-27(22)32/h5-17,19-20,25H,18H2,1-4H3,(H2,30,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea has a molecular weight of 440.59 g/mol, XLogP of 6.69, 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-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea is sourced from PubChem (CID 15222556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).