1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione

C33H39FN4O4 — CID 10312093

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 10312093) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione
• PubChem CID: 10312093
• Molecular Formula: C33H39FN4O4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.30
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione
• SMILES: COc1cc2[nH]cc(C(=O)C(=O)N3CCC(N4CCCC4)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C33H39FN4O4/c1-42-30-20-29-26(19-27(30)32(40)37-14-8-23(9-15-37)18-22-4-6-24(34)7-5-22)28(21-35-29)31(39)33(41)38-16-10-25(11-17-38)36-12-2-3-13-36/h4-7,19-21,23,25,35H,2-3,8-18H2,1H3
• InChIKey: ZPEMECJJSNPKJN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione (CID 10312093) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione?

The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCC(N4CCCC4)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione?

The InChIKey is ZPEMECJJSNPKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-42-30-20-29-26(19-27(30)32(40)37-14-8-23(9-15-37)18-22-4-6-24(34)7-5-22)28(21-35-29)31(39)33(41)38-16-10-25(11-17-38)36-12-2-3-13-36/h4-7,19-21,23,25,35H,2-3,8-18H2,1H3.

What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione?

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 574.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 10312093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).