4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline

C17H19ClN3OP — CID 155462053

IUPAC4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(P(C)(C)=O)c3)cc12
InChIInChI=1S/C17H19ClN3OP/c1-4-12-13-7-11(9-20-17(13)21-16(12)18)10-5-6-14(19)15(8-10)23(2,3)22/h5-9H,4,19H2,1-3H3,(H,20,21)
InChIKeyLIWPNKZYSWUGIJ-UHFFFAOYSA-N
MW347.79 g/mol
LogP4.28
Rot. Bonds3

About 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline

4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline (PubChem CID 155462053) has the molecular formula C17H19ClN3OP and a molecular weight of 347.79 g/mol. Its IUPAC name is 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline.

Molecular Properties

Compound Name4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline
PubChem CID155462053
Molecular FormulaC17H19ClN3OP
Molecular Weight347.79 g/mol
Exact Mass347.10
IUPAC Name4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(P(C)(C)=O)c3)cc12
InChIInChI=1S/C17H19ClN3OP/c1-4-12-13-7-11(9-20-17(13)21-16(12)18)10-5-6-14(19)15(8-10)23(2,3)22/h5-9H,4,19H2,1-3H3,(H,20,21)
InChIKeyLIWPNKZYSWUGIJ-UHFFFAOYSA-N
XLogP4.28
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline?
The IUPAC name of 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline (CID 155462053) is 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline.
What is the SMILES notation for 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline?
The canonical SMILES for 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline is CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(P(C)(C)=O)c3)cc12.
What is the InChIKey of 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline?
The InChIKey is LIWPNKZYSWUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN3OP/c1-4-12-13-7-11(9-20-17(13)21-16(12)18)10-5-6-14(19)15(8-10)23(2,3)22/h5-9H,4,19H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline?
4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline has a molecular weight of 347.79 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline is sourced from PubChem (CID 155462053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).