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

C29H33FN4O4 — CID 10289400

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2C
InChIInChI=1S/C29H33FN4O4/c1-32-18-24(27(35)29(37)34-13-9-31-10-14-34)22-16-23(26(38-2)17-25(22)32)28(36)33-11-7-20(8-12-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyCDIXOMIPVKFNLF-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.04
Rot. Bonds6

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 10289400) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
PubChem CID10289400
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2C
InChIInChI=1S/C29H33FN4O4/c1-32-18-24(27(35)29(37)34-13-9-31-10-14-34)22-16-23(26(38-2)17-25(22)32)28(36)33-11-7-20(8-12-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyCDIXOMIPVKFNLF-UHFFFAOYSA-N
XLogP3.04
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.04
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

[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-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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588
5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341025
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
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-6-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9916347
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (CID 10289400) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2C.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is CDIXOMIPVKFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-32-18-24(27(35)29(37)34-13-9-31-10-14-34)22-16-23(26(38-2)17-25(22)32)28(36)33-11-7-20(8-12-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 520.61 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 10289400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).