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

C27H28ClN3O5 — CID 166554422

IUPACethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21
InChIInChI=1S/C27H28ClN3O5/c1-2-36-27(35)23-15-30(25(33)9-17-11-29-24-10-19(28)5-8-21(17)24)12-18-13-31(14-22(18)23)26(34)16-3-6-20(32)7-4-16/h3-8,10-11,18,22-23,29,32H,2,9,12-15H2,1H3
InChIKeyMRYNVWIDBPUTOU-UHFFFAOYSA-N
MW509.99 g/mol
LogP3.48
Rot. Bonds5

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

ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate (PubChem CID 166554422) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
PubChem CID166554422
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Nameethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21
InChIInChI=1S/C27H28ClN3O5/c1-2-36-27(35)23-15-30(25(33)9-17-11-29-24-10-19(28)5-8-21(17)24)12-18-13-31(14-22(18)23)26(34)16-3-6-20(32)7-4-16/h3-8,10-11,18,22-23,29,32H,2,9,12-15H2,1H3
InChIKeyMRYNVWIDBPUTOU-UHFFFAOYSA-N
XLogP3.48
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-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 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate (CID 166554422) is ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate is CCOC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21.
What is the InChIKey of ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
The InChIKey is MRYNVWIDBPUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-2-36-27(35)23-15-30(25(33)9-17-11-29-24-10-19(28)5-8-21(17)24)12-18-13-31(14-22(18)23)26(34)16-3-6-20(32)7-4-16/h3-8,10-11,18,22-23,29,32H,2,9,12-15H2,1H3.
What are the key properties of ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate?
ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate is sourced from PubChem (CID 166554422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).