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

C28H31FN4O5 — CID 58907988

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2O
InChIInChI=1S/C28H31FN4O5/c1-38-25-16-24-21(23(17-33(24)37)26(34)28(36)32-12-8-30-9-13-32)15-22(25)27(35)31-10-6-19(7-11-31)14-18-2-4-20(29)5-3-18/h2-5,15-17,19,30,37H,6-14H2,1H3
InChIKeyXSERKXXBAHSASK-UHFFFAOYSA-N
MW522.58 g/mol
LogP2.74
Rot. Bonds6

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 58907988) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
PubChem CID58907988
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2O
InChIInChI=1S/C28H31FN4O5/c1-38-25-16-24-21(23(17-33(24)37)26(34)28(36)32-12-8-30-9-13-32)15-22(25)27(35)31-10-6-19(7-11-31)14-18-2-4-20(29)5-3-18/h2-5,15-17,19,30,37H,6-14H2,1H3
InChIKeyXSERKXXBAHSASK-UHFFFAOYSA-N
XLogP2.74
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588
Scio-323
CID 10288822
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
2-(3-Cyclopropanecarbonyl-indol-1-yl)-N-(3-methoxy-phenyl)-acetamide
CID 965857
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740
4-(3-Acetylindol-1-yl)-2-methoxybenzamide
CID 16066441

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (CID 58907988) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCNCC1)cn2O.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is XSERKXXBAHSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-38-25-16-24-21(23(17-33(24)37)26(34)28(36)32-12-8-30-9-13-32)15-22(25)27(35)31-10-6-19(7-11-31)14-18-2-4-20(29)5-3-18/h2-5,15-17,19,30,37H,6-14H2,1H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 522.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-hydroxy-6-methoxyindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 58907988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).