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

C31H37FN4O4 — CID 59106176

IUPAC1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C31H37FN4O4/c1-19-18-36(20(2)13-22(19)14-21-5-7-23(32)8-6-21)30(38)25-15-24-26(17-33-27(24)16-28(25)40-4)29(37)31(39)35-11-9-34(3)10-12-35/h5-8,15-17,19-20,22,33H,9-14,18H2,1-4H3/t19-,20+,22?/m0/s1
InChIKeyDJISPSAHSWFDTR-RJKSWSIASA-N
MW548.66 g/mol
LogP4.00
Rot. Bonds6

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

1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 59106176) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID59106176
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C31H37FN4O4/c1-19-18-36(20(2)13-22(19)14-21-5-7-23(32)8-6-21)30(38)25-15-24-26(17-33-27(24)16-28(25)40-4)29(37)31(39)35-11-9-34(3)10-12-35/h5-8,15-17,19-20,22,33H,9-14,18H2,1-4H3/t19-,20+,22?/m0/s1
InChIKeyDJISPSAHSWFDTR-RJKSWSIASA-N
XLogP4.00
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-furyl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 507825
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280226
SARS-CoV-2 3CLP and CoV inhibitor 15j
CID 156023318
SARS-CoV-2 3CLP and CoV inhibitor 15k
CID 156023319
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506248
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 59106176) is 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is DJISPSAHSWFDTR-RJKSWSIASA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-19-18-36(20(2)13-22(19)14-21-5-7-23(32)8-6-21)30(38)25-15-24-26(17-33-27(24)16-28(25)40-4)29(37)31(39)35-11-9-34(3)10-12-35/h5-8,15-17,19-20,22,33H,9-14,18H2,1-4H3/t19-,20+,22?/m0/s1.
What are the key properties of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 548.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 59106176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).