3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide

C27H27Cl2FN4O2 — CID 90970194

IUPAC3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCC(On1ccc2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN4O2/c1-4-24(25-20(28)8-9-21(30)26(25)29)36-34-12-10-22-23(34)15-19(16-32-22)17-6-5-7-18(14-17)27(35)31-11-13-33(2)3/h5-10,12,14-16,24H,4,11,13H2,1-3H3,(H,31,35)
InChIKeyORFLXKFAXCBIKA-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.02
Rot. Bonds9

About 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide

3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 90970194) has the molecular formula C27H27Cl2FN4O2 and a molecular weight of 529.44 g/mol. Its IUPAC name is 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID90970194
Molecular FormulaC27H27Cl2FN4O2
Molecular Weight529.44 g/mol
Exact Mass528.15
IUPAC Name3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCC(On1ccc2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN4O2/c1-4-24(25-20(28)8-9-21(30)26(25)29)36-34-12-10-22-23(34)15-19(16-32-22)17-6-5-7-18(14-17)27(35)31-11-13-33(2)3/h5-10,12,14-16,24H,4,11,13H2,1-3H3,(H,31,35)
InChIKeyORFLXKFAXCBIKA-UHFFFAOYSA-N
XLogP6.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 90970194) is 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is CCC(On1ccc2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc21)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is ORFLXKFAXCBIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O2/c1-4-24(25-20(28)8-9-21(30)26(25)29)36-34-12-10-22-23(34)15-19(16-32-22)17-6-5-7-18(14-17)27(35)31-11-13-33(2)3/h5-10,12,14-16,24H,4,11,13H2,1-3H3,(H,31,35).
What are the key properties of 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 529.44 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,6-dichloro-3-fluorophenyl)propoxy]pyrrolo[3,2-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 90970194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).