4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C40H37ClN4O4 — CID 87055138

IUPAC4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3ccc(C(=O)N(Cc4ccccc4)Cc4ccc(Cl)cc4)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C40H37ClN4O4/c1-5-42-38(46)34-21-32-33(24-44(4)40(48)36(32)43-34)31-19-16-29(20-35(31)49-37-25(2)10-9-11-26(37)3)39(47)45(22-27-12-7-6-8-13-27)23-28-14-17-30(41)18-15-28/h6-21,24,43H,5,22-23H2,1-4H3,(H,42,46)
InChIKeyOREOFFWBLNENSD-UHFFFAOYSA-N
MW673.21 g/mol
LogP8.19
Rot. Bonds10

About 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 87055138) has the molecular formula C40H37ClN4O4 and a molecular weight of 673.21 g/mol. Its IUPAC name is 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID87055138
Molecular FormulaC40H37ClN4O4
Molecular Weight673.21 g/mol
Exact Mass672.25
IUPAC Name4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3ccc(C(=O)N(Cc4ccccc4)Cc4ccc(Cl)cc4)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C40H37ClN4O4/c1-5-42-38(46)34-21-32-33(24-44(4)40(48)36(32)43-34)31-19-16-29(20-35(31)49-37-25(2)10-9-11-26(37)3)39(47)45(22-27-12-7-6-8-13-27)23-28-14-17-30(41)18-15-28/h6-21,24,43H,5,22-23H2,1-4H3,(H,42,46)
InChIKeyOREOFFWBLNENSD-UHFFFAOYSA-N
XLogP8.19
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 87055138) is 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3ccc(C(=O)N(Cc4ccccc4)Cc4ccc(Cl)cc4)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is OREOFFWBLNENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN4O4/c1-5-42-38(46)34-21-32-33(24-44(4)40(48)36(32)43-34)31-19-16-29(20-35(31)49-37-25(2)10-9-11-26(37)3)39(47)45(22-27-12-7-6-8-13-27)23-28-14-17-30(41)18-15-28/h6-21,24,43H,5,22-23H2,1-4H3,(H,42,46).
What are the key properties of 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 673.21 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 87055138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).