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

C29H26N4O2 — CID 23646854

IUPAC1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
InChIInChI=1S/C29H26N4O2/c34-28-24(10-5-11-25(28)27-17-23-19-30-14-13-26(23)33-27)22-9-4-8-21(16-22)18-32-29(35)31-15-12-20-6-2-1-3-7-20/h1-11,13-14,16-17,19,33-34H,12,15,18H2,(H2,31,32,35)
InChIKeyFCYAYWLATDLJJY-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.64
Rot. Bonds7

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

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (PubChem CID 23646854) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
PubChem CID23646854
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
InChIInChI=1S/C29H26N4O2/c34-28-24(10-5-11-25(28)27-17-23-19-30-14-13-26(23)33-27)22-9-4-8-21(16-22)18-32-29(35)31-15-12-20-6-2-1-3-7-20/h1-11,13-14,16-17,19,33-34H,12,15,18H2,(H2,31,32,35)
InChIKeyFCYAYWLATDLJJY-UHFFFAOYSA-N
XLogP5.64
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (CID 23646854) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1.
What is the InChIKey of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The InChIKey is FCYAYWLATDLJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c34-28-24(10-5-11-25(28)27-17-23-19-30-14-13-26(23)33-27)22-9-4-8-21(16-22)18-32-29(35)31-15-12-20-6-2-1-3-7-20/h1-11,13-14,16-17,19,33-34H,12,15,18H2,(H2,31,32,35).
What are the key properties of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea has a molecular weight of 462.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 23646854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).