ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate

C30H26ClN3O3 — CID 118863200

IUPACethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C30H26ClN3O3/c1-3-37-30(36)27-17-24-25(23-11-7-8-12-26(23)32-22-15-13-21(31)14-16-22)19-33(2)29(35)28(24)34(27)18-20-9-5-4-6-10-20/h4-17,19,32H,3,18H2,1-2H3
InChIKeySMDJGQZNACHOFH-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.63
Rot. Bonds7

About ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate

ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 118863200) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID118863200
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Nameethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1Cc1ccccc1
InChIInChI=1S/C30H26ClN3O3/c1-3-37-30(36)27-17-24-25(23-11-7-8-12-26(23)32-22-15-13-21(31)14-16-22)19-33(2)29(35)28(24)34(27)18-20-9-5-4-6-10-20/h4-17,19,32H,3,18H2,1-2H3
InChIKeySMDJGQZNACHOFH-UHFFFAOYSA-N
XLogP6.63
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-ethylphenyl)-1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
CID 121444678
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 1-benzyl-5-(1-methylindol-3-yl)pyrrole-2-carboxylate
CID 102434677
ethyl 4-(4-chloroanilino)-1-methyl-2-oxoquinoline-3-carboxylate
CID 3058687
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate
CID 42714137
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate (CID 118863200) is ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1cc2c(-c3ccccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is SMDJGQZNACHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-3-37-30(36)27-17-24-25(23-11-7-8-12-26(23)32-22-15-13-21(31)14-16-22)19-33(2)29(35)28(24)34(27)18-20-9-5-4-6-10-20/h4-17,19,32H,3,18H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?
ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 512.01 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[2-(4-chloroanilino)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 118863200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).