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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Related Compounds

CID 11713155
CID 11713155
CID 15942655
CID 15942655
CID 15604798
CID 15604798
CID 23646853
CID 23646853
CID 23646855
CID 23646855
CID 23646856
CID 23646856
CID 23646857
CID 23646857
CID 23646858
CID 23646858
CID 23646859
CID 23646859
CID 23646860
CID 23646860
CID 23646861
CID 23646861
CID 23646862
CID 23646862

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).