(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane

C11H12ClN2O2PS — CID 91503770

IUPAC(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane
SMILESC=PCS(=O)(=O)n1cc(CC)c2c(Cl)ccnc21
InChIInChI=1S/C11H12ClN2O2PS/c1-3-8-6-14(18(15,16)7-17-2)11-10(8)9(12)4-5-13-11/h4-6H,2-3,7H2,1H3
InChIKeyXKXYIYPLMMATDR-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.77
Rot. Bonds4

About (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane

(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane (PubChem CID 91503770) has the molecular formula C11H12ClN2O2PS and a molecular weight of 302.72 g/mol. Its IUPAC name is (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane.

Molecular Properties

Compound Name(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane
PubChem CID91503770
Molecular FormulaC11H12ClN2O2PS
Molecular Weight302.72 g/mol
Exact Mass302.00
IUPAC Name(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane
SMILESC=PCS(=O)(=O)n1cc(CC)c2c(Cl)ccnc21
InChIInChI=1S/C11H12ClN2O2PS/c1-3-8-6-14(18(15,16)7-17-2)11-10(8)9(12)4-5-13-11/h4-6H,2-3,7H2,1H3
InChIKeyXKXYIYPLMMATDR-UHFFFAOYSA-N
XLogP2.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane?
The IUPAC name of (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane (CID 91503770) is (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane.
What is the SMILES notation for (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane?
The canonical SMILES for (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane is C=PCS(=O)(=O)n1cc(CC)c2c(Cl)ccnc21.
What is the InChIKey of (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane?
The InChIKey is XKXYIYPLMMATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN2O2PS/c1-3-8-6-14(18(15,16)7-17-2)11-10(8)9(12)4-5-13-11/h4-6H,2-3,7H2,1H3.
What are the key properties of (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane?
(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane has a molecular weight of 302.72 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)sulfonylmethyl-methylidenephosphane is sourced from PubChem (CID 91503770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).