ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate

C28H29Cl2N3O5 — CID 166554217

IUPACethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OC)ccc23)CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC21
InChIInChI=1S/C28H29Cl2N3O5/c1-3-38-28(36)22-15-32(26(34)9-17-11-31-25-10-19(37-2)5-6-20(17)25)12-18-13-33(14-21(18)22)27(35)16-4-7-23(29)24(30)8-16/h4-8,10-11,18,21-22,31H,3,9,12-15H2,1-2H3
InChIKeyPHXZNFCPADZNJS-UHFFFAOYSA-N
MW558.46 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate

ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate (PubChem CID 166554217) has the molecular formula C28H29Cl2N3O5 and a molecular weight of 558.46 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
PubChem CID166554217
Molecular FormulaC28H29Cl2N3O5
Molecular Weight558.46 g/mol
Exact Mass557.15
IUPAC Nameethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OC)ccc23)CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC21
InChIInChI=1S/C28H29Cl2N3O5/c1-3-38-28(36)22-15-32(26(34)9-17-11-31-25-10-19(37-2)5-6-20(17)25)12-18-13-33(14-21(18)22)27(35)16-4-7-23(29)24(30)8-16/h4-8,10-11,18,21-22,31H,3,9,12-15H2,1-2H3
InChIKeyPHXZNFCPADZNJS-UHFFFAOYSA-N
XLogP4.44
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate (CID 166554217) is ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate is CCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OC)ccc23)CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC21.
What is the InChIKey of ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The InChIKey is PHXZNFCPADZNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O5/c1-3-38-28(36)22-15-32(26(34)9-17-11-31-25-10-19(37-2)5-6-20(17)25)12-18-13-33(14-21(18)22)27(35)16-4-7-23(29)24(30)8-16/h4-8,10-11,18,21-22,31H,3,9,12-15H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate has a molecular weight of 558.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorobenzoyl)-5-[2-(6-methoxy-1H-indol-3-yl)acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate is sourced from PubChem (CID 166554217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).