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

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione (PubChem CID 20763739) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)ethane-1,2-dione
PubChem CID	20763739
Molecular Formula	C29H32FN3O5
Molecular Weight	521.59 g/mol
Exact Mass	521.23
IUPAC Name	1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
SMILES	COc1cc2[nH]cc(C(=O)C(=O)N3CCC(O)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChI	InChI=1S/C29H32FN3O5/c1-38-26-16-25-22(24(17-31-25)27(35)29(37)33-12-8-21(34)9-13-33)15-23(26)28(36)32-10-6-19(7-11-32)14-18-2-4-20(30)5-3-18/h2-5,15-17,19,21,31,34H,6-14H2,1H3
InChIKey	NMFCHUHKSLPGBZ-UHFFFAOYSA-N
XLogP	3.58
TPSA	102.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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-hydroxypiperidin-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-hydroxypiperidin-1-yl)ethane-1,2-dione (CID 20763739) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCC(O)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-hydroxypiperidin-1-yl)ethane-1,2-dione?

The InChIKey is NMFCHUHKSLPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-38-26-16-25-22(24(17-31-25)27(35)29(37)33-12-8-21(34)9-13-33)15-23(26)28(36)32-10-6-19(7-11-32)14-18-2-4-20(30)5-3-18/h2-5,15-17,19,21,31,34H,6-14H2,1H3.

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione has a molecular weight of 521.59 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 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-hydroxypiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20763739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).