ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate

C28H25N3O2 — CID 155777623

IUPACethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2Cc2ccccc2)c(-c2cccn2Cc2ccccc2)n1
InChIInChI=1S/C28H25N3O2/c1-2-33-28(32)24-18-26-23(15-17-31(26)20-22-12-7-4-8-13-22)27(29-24)25-14-9-16-30(25)19-21-10-5-3-6-11-21/h3-18H,2,19-20H2,1H3
InChIKeyZKZZUXODVXPFLT-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.78
Rot. Bonds7

About ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate

ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate (PubChem CID 155777623) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate
PubChem CID155777623
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Nameethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2Cc2ccccc2)c(-c2cccn2Cc2ccccc2)n1
InChIInChI=1S/C28H25N3O2/c1-2-33-28(32)24-18-26-23(15-17-31(26)20-22-12-7-4-8-13-22)27(29-24)25-14-9-16-30(25)19-21-10-5-3-6-11-21/h3-18H,2,19-20H2,1H3
InChIKeyZKZZUXODVXPFLT-UHFFFAOYSA-N
XLogP5.78
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate (CID 155777623) is ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate is CCOC(=O)c1cc2c(ccn2Cc2ccccc2)c(-c2cccn2Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate?
The InChIKey is ZKZZUXODVXPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-33-28(32)24-18-26-23(15-17-31(26)20-22-12-7-4-8-13-22)27(29-24)25-14-9-16-30(25)19-21-10-5-3-6-11-21/h3-18H,2,19-20H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate?
ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 155777623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).