methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C34H32FN3O4 — CID 146635215

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(OC4CCOCC4)c3F)cc12
InChIInChI=1S/C34H32FN3O4/c1-40-34(39)28-20-36-33(38(21-23-9-4-2-5-10-23)22-24-11-6-3-7-12-24)32-27(28)19-29(37-32)26-13-8-14-30(31(26)35)42-25-15-17-41-18-16-25/h2-14,19-20,25,37H,15-18,21-22H2,1H3
InChIKeyNOFBASSQKOCGFC-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.92
Rot. Bonds9

About methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635215) has the molecular formula C34H32FN3O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635215
Molecular FormulaC34H32FN3O4
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(OC4CCOCC4)c3F)cc12
InChIInChI=1S/C34H32FN3O4/c1-40-34(39)28-20-36-33(38(21-23-9-4-2-5-10-23)22-24-11-6-3-7-12-24)32-27(28)19-29(37-32)26-13-8-14-30(31(26)35)42-25-15-17-41-18-16-25/h2-14,19-20,25,37H,15-18,21-22H2,1H3
InChIKeyNOFBASSQKOCGFC-UHFFFAOYSA-N
XLogP6.92
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Related Compounds

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7-(cyclopropanecarbonylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635215) is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(OC4CCOCC4)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is NOFBASSQKOCGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O4/c1-40-34(39)28-20-36-33(38(21-23-9-4-2-5-10-23)22-24-11-6-3-7-12-24)32-27(28)19-29(37-32)26-13-8-14-30(31(26)35)42-25-15-17-41-18-16-25/h2-14,19-20,25,37H,15-18,21-22H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).