5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine

C20H20ClFN2O — CID 11617419

IUPAC5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(CC2CC2)c2c(OCc3ccc(F)cc3)nc(Cl)cc12
InChIInChI=1S/C20H20ClFN2O/c1-12-13(2)24(10-14-3-4-14)19-17(12)9-18(21)23-20(19)25-11-15-5-7-16(22)8-6-15/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyMWOUSUGQYPLKRN-UHFFFAOYSA-N
MW358.84 g/mol
LogP5.43
Rot. Bonds5

About 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine

5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine (PubChem CID 11617419) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
PubChem CID11617419
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(CC2CC2)c2c(OCc3ccc(F)cc3)nc(Cl)cc12
InChIInChI=1S/C20H20ClFN2O/c1-12-13(2)24(10-14-3-4-14)19-17(12)9-18(21)23-20(19)25-11-15-5-7-16(22)8-6-15/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyMWOUSUGQYPLKRN-UHFFFAOYSA-N
XLogP5.43
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.84
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The IUPAC name of 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine (CID 11617419) is 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine is Cc1c(C)n(CC2CC2)c2c(OCc3ccc(F)cc3)nc(Cl)cc12.
What is the InChIKey of 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The InChIKey is MWOUSUGQYPLKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c1-12-13(2)24(10-14-3-4-14)19-17(12)9-18(21)23-20(19)25-11-15-5-7-16(22)8-6-15/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine has a molecular weight of 358.84 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 11617419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).