methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C35H32FN5O3 — CID 146634939

IUPACmethyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C35H32FN5O3/c1-4-44-30-18-25(33-37-15-16-40(33)2)17-28(36)31(30)29-19-26-27(35(42)43-3)20-38-34(32(26)39-29)41(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,39H,4,21-22H2,1-3H3
InChIKeyZGJCSPAADZHEPO-UHFFFAOYSA-N
MW589.67 g/mol
LogP7.16
Rot. Bonds10

About methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634939) has the molecular formula C35H32FN5O3 and a molecular weight of 589.67 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634939
Molecular FormulaC35H32FN5O3
Molecular Weight589.67 g/mol
Exact Mass589.25
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C35H32FN5O3/c1-4-44-30-18-25(33-37-15-16-40(33)2)17-28(36)31(30)29-19-26-27(35(42)43-3)20-38-34(32(26)39-29)41(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,39H,4,21-22H2,1-3H3
InChIKeyZGJCSPAADZHEPO-UHFFFAOYSA-N
XLogP7.16
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634939) is methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is ZGJCSPAADZHEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3/c1-4-44-30-18-25(33-37-15-16-40(33)2)17-28(36)31(30)29-19-26-27(35(42)43-3)20-38-34(32(26)39-29)41(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,39H,4,21-22H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 589.67 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).