1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea

C27H22ClN5O — CID 45272927

IUPAC1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESNCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)cc1
InChIInChI=1S/C27H22ClN5O/c28-21-4-2-6-23(13-21)33-27(34)32-22-5-1-3-19(11-22)25-16-31-26-24(25)12-20(15-30-26)18-9-7-17(14-29)8-10-18/h1-13,15-16H,14,29H2,(H,30,31)(H2,32,33,34)
InChIKeyNAPZYCRLAGIFHT-UHFFFAOYSA-N
MW467.96 g/mol
LogP6.65
Rot. Bonds5

About 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea

1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 45272927) has the molecular formula C27H22ClN5O and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID45272927
Molecular FormulaC27H22ClN5O
Molecular Weight467.96 g/mol
Exact Mass467.15
IUPAC Name1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESNCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)cc1
InChIInChI=1S/C27H22ClN5O/c28-21-4-2-6-23(13-21)33-27(34)32-22-5-1-3-19(11-22)25-16-31-26-24(25)12-20(15-30-26)18-9-7-17(14-29)8-10-18/h1-13,15-16H,14,29H2,(H,30,31)(H2,32,33,34)
InChIKeyNAPZYCRLAGIFHT-UHFFFAOYSA-N
XLogP6.65
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea (CID 45272927) is 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea is NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)cc1.
What is the InChIKey of 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is NAPZYCRLAGIFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O/c28-21-4-2-6-23(13-21)33-27(34)32-22-5-1-3-19(11-22)25-16-31-26-24(25)12-20(15-30-26)18-9-7-17(14-29)8-10-18/h1-13,15-16H,14,29H2,(H,30,31)(H2,32,33,34).
What are the key properties of 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 467.96 g/mol, XLogP of 6.65, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 45272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).