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

C27H21ClN4O2 — CID 23646863

IUPAC1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccc1Cl
InChIInChI=1S/C27H21ClN4O2/c28-22-9-1-2-10-24(22)32-27(34)30-15-17-5-3-6-18(13-17)20-7-4-8-21(26(20)33)25-14-19-16-29-12-11-23(19)31-25/h1-14,16,31,33H,15H2,(H2,30,32,34)
InChIKeyWWNDCLFQCUJPDQ-UHFFFAOYSA-N
MW468.94 g/mol
LogP6.58
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (PubChem CID 23646863) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
PubChem CID23646863
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccc1Cl
InChIInChI=1S/C27H21ClN4O2/c28-22-9-1-2-10-24(22)32-27(34)30-15-17-5-3-6-18(13-17)20-7-4-8-21(26(20)33)25-14-19-16-29-12-11-23(19)31-25/h1-14,16,31,33H,15H2,(H2,30,32,34)
InChIKeyWWNDCLFQCUJPDQ-UHFFFAOYSA-N
XLogP6.58
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (CID 23646863) is 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The InChIKey is WWNDCLFQCUJPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c28-22-9-1-2-10-24(22)32-27(34)30-15-17-5-3-6-18(13-17)20-7-4-8-21(26(20)33)25-14-19-16-29-12-11-23(19)31-25/h1-14,16,31,33H,15H2,(H2,30,32,34).
What are the key properties of 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea has a molecular weight of 468.94 g/mol, XLogP of 6.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 23646863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).