ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate

C32H28ClN3O4 — CID 139199454

About ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate

ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 139199454) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate
• PubChem CID: 139199454
• Molecular Formula: C32H28ClN3O4
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.18
• IUPAC Name: ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cn(CCc2c[nH]c3ccc(OC)cc23)c(-c2ccccc2)c1[C@@H]1C(=O)Nc2ccc(Cl)cc21
• InChI: InChI=1S/C32H28ClN3O4/c1-3-40-32(38)25-18-36(14-13-20-17-34-26-12-10-22(39-2)16-23(20)26)30(19-7-5-4-6-8-19)28(25)29-24-15-21(33)9-11-27(24)35-31(29)37/h4-12,15-18,29,34H,3,13-14H2,1-2H3,(H,35,37)/t29-/m1/s1
• InChIKey: APIBEFZTWNUUNT-GDLZYMKVSA-N
• XLogP: 6.80
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate (CID 139199454) is ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cn(CCc2c[nH]c3ccc(OC)cc23)c(-c2ccccc2)c1[C@@H]1C(=O)Nc2ccc(Cl)cc21.

What is the InChIKey of ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate?

The InChIKey is APIBEFZTWNUUNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-3-40-32(38)25-18-36(14-13-20-17-34-26-12-10-22(39-2)16-23(20)26)30(19-7-5-4-6-8-19)28(25)29-24-15-21(33)9-11-27(24)35-31(29)37/h4-12,15-18,29,34H,3,13-14H2,1-2H3,(H,35,37)/t29-/m1/s1.

What are the key properties of ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate?

ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 554.05 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 139199454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).