ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate

C24H22ClN3O2 — CID 162107812

About ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate

ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate (PubChem CID 162107812) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate
• PubChem CID: 162107812
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(CC)cc4)cc3C2)c1
• InChI: InChI=1S/C24H22ClN3O2/c1-3-15-5-7-16(8-6-15)18-11-17-12-22(28-23(17)26-14-18)20-13-19(9-10-21(20)25)27-24(29)30-4-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,27,29)
• InChIKey: ZFSWUZYWFPPPPL-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate (CID 162107812) is ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(CC)cc4)cc3C2)c1.

What is the InChIKey of ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate?

The InChIKey is ZFSWUZYWFPPPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-3-15-5-7-16(8-6-15)18-11-17-12-22(28-23(17)26-14-18)20-13-19(9-10-21(20)25)27-24(29)30-4-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,27,29).

What are the key properties of ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate?

ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate has a molecular weight of 419.91 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate is sourced from PubChem (CID 162107812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).