1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea

C23H22N4O — CID 166063002

IUPAC1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILESCc1ccccc1NC(=O)NCCc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C23H22N4O/c1-16-5-2-3-8-21(16)27-23(28)25-11-9-17-6-4-7-18(13-17)20-14-19-10-12-24-22(19)26-15-20/h2-8,10,12-15H,9,11H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyAEINGKLGBPVDKF-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.90
Rot. Bonds5

About 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea

1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea (PubChem CID 166063002) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
PubChem CID166063002
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILESCc1ccccc1NC(=O)NCCc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C23H22N4O/c1-16-5-2-3-8-21(16)27-23(28)25-11-9-17-6-4-7-18(13-17)20-14-19-10-12-24-22(19)26-15-20/h2-8,10,12-15H,9,11H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyAEINGKLGBPVDKF-UHFFFAOYSA-N
XLogP4.90
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea (CID 166063002) is 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea is Cc1ccccc1NC(=O)NCCc1cccc(-c2cnc3[nH]ccc3c2)c1.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea?
The InChIKey is AEINGKLGBPVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-16-5-2-3-8-21(16)27-23(28)25-11-9-17-6-4-7-18(13-17)20-14-19-10-12-24-22(19)26-15-20/h2-8,10,12-15H,9,11H2,1H3,(H,24,26)(H2,25,27,28).
What are the key properties of 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea?
1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea has a molecular weight of 370.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea is sourced from PubChem (CID 166063002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).