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

C31H37FN4O4 — CID 20763740

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C31H37FN4O4/c1-20(2)34-12-14-36(15-13-34)31(39)29(37)26-19-33-27-18-28(40-3)25(17-24(26)27)30(38)35-10-8-22(9-11-35)16-21-4-6-23(32)7-5-21/h4-7,17-20,22,33H,8-16H2,1-3H3
InChIKeyKKXJVZDOFRRHTL-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.15
Rot. Bonds7

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 20763740) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID20763740
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C31H37FN4O4/c1-20(2)34-12-14-36(15-13-34)31(39)29(37)26-19-33-27-18-28(40-3)25(17-24(26)27)30(38)35-10-8-22(9-11-35)16-21-4-6-23(32)7-5-21/h4-7,17-20,22,33H,8-16H2,1-3H3
InChIKeyKKXJVZDOFRRHTL-UHFFFAOYSA-N
XLogP4.15
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)ethane-1,2-dione (CID 20763740) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(C)C)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-propan-2-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is KKXJVZDOFRRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-20(2)34-12-14-36(15-13-34)31(39)29(37)26-19-33-27-18-28(40-3)25(17-24(26)27)30(38)35-10-8-22(9-11-35)16-21-4-6-23(32)7-5-21/h4-7,17-20,22,33H,8-16H2,1-3H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 548.66 g/mol, XLogP of 4.15, 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-propan-2-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20763740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).