1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea

C29H24N4O3 — CID 23646869

IUPAC1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5cnccc5[nH]4)c3O)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-18(34)20-8-10-23(11-9-20)32-29(36)31-16-19-4-2-5-21(14-19)24-6-3-7-25(28(24)35)27-15-22-17-30-13-12-26(22)33-27/h2-15,17,33,35H,16H2,1H3,(H2,31,32,36)
InChIKeyXDHTUHFOGOXUDY-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.13
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea

1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (PubChem CID 23646869) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
PubChem CID23646869
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5cnccc5[nH]4)c3O)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-18(34)20-8-10-23(11-9-20)32-29(36)31-16-19-4-2-5-21(14-19)24-6-3-7-25(28(24)35)27-15-22-17-30-13-12-26(22)33-27/h2-15,17,33,35H,16H2,1H3,(H2,31,32,36)
InChIKeyXDHTUHFOGOXUDY-UHFFFAOYSA-N
XLogP6.13
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (CID 23646869) is 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is CC(=O)c1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5cnccc5[nH]4)c3O)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The InChIKey is XDHTUHFOGOXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-18(34)20-8-10-23(11-9-20)32-29(36)31-16-19-4-2-5-21(14-19)24-6-3-7-25(28(24)35)27-15-22-17-30-13-12-26(22)33-27/h2-15,17,33,35H,16H2,1H3,(H2,31,32,36).
What are the key properties of 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea has a molecular weight of 476.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 23646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).