1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione

C31H37FN4O4 — CID 58592892

IUPAC1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1C[C@H](C)NC[C@@H]1C)cn2C
InChIInChI=1S/C31H37FN4O4/c1-19-17-36(20(2)16-33-19)31(39)29(37)26-18-34(3)27-15-28(40-4)25(14-24(26)27)30(38)35-11-9-22(10-12-35)13-21-5-7-23(32)8-6-21/h5-8,14-15,18-20,22,33H,9-13,16-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyMPKOXOBLAUILGB-PMACEKPBSA-N
MW548.66 g/mol
LogP3.81
Rot. Bonds6

About 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione

1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione (PubChem CID 58592892) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione
PubChem CID58592892
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1C[C@H](C)NC[C@@H]1C)cn2C
InChIInChI=1S/C31H37FN4O4/c1-19-17-36(20(2)16-33-19)31(39)29(37)26-18-34(3)27-15-28(40-4)25(14-24(26)27)30(38)35-11-9-22(10-12-35)13-21-5-7-23(32)8-6-21/h5-8,14-15,18-20,22,33H,9-13,16-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyMPKOXOBLAUILGB-PMACEKPBSA-N
XLogP3.81
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[7-Benzyl-2-(5-Fluoro-2-Methylphenoxy)-1-Phenyl-1h-Pyrrolo[2,3-C]pyridin-3-Yl](Piperazin-1-Yl)methanone
CID 53346499
SARS-CoV-2 3CLP and CoV inhibitor 15j
CID 156023318
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
Scio-323
CID 10288822
2,2,2-trifluoroacetate; 4-{4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]phenyl}-1-methylpyridin-1-ium
CID 23646527

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione (CID 58592892) is 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1C[C@H](C)NC[C@@H]1C)cn2C.
What is the InChIKey of 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione?
The InChIKey is MPKOXOBLAUILGB-PMACEKPBSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-19-17-36(20(2)16-33-19)31(39)29(37)26-18-34(3)27-15-28(40-4)25(14-24(26)27)30(38)35-11-9-22(10-12-35)13-21-5-7-23(32)8-6-21/h5-8,14-15,18-20,22,33H,9-13,16-17H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione?
1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione has a molecular weight of 548.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 58592892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).