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

C30H35FN4O6S — CID 10289985

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2S(C)(=O)=O
InChIInChI=1S/C30H35FN4O6S/c1-32-12-14-34(15-13-32)30(38)28(36)25-19-35(42(3,39)40)26-18-27(41-2)24(17-23(25)26)29(37)33-10-8-21(9-11-33)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyCDXKAVOPWNYDBT-UHFFFAOYSA-N
MW598.70 g/mol
LogP2.65
Rot. Bonds7

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 10289985) has the molecular formula C30H35FN4O6S and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID10289985
Molecular FormulaC30H35FN4O6S
Molecular Weight598.70 g/mol
Exact Mass598.23
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2S(C)(=O)=O
InChIInChI=1S/C30H35FN4O6S/c1-32-12-14-34(15-13-32)30(38)28(36)25-19-35(42(3,39)40)26-18-27(41-2)24(17-23(25)26)29(37)33-10-8-21(9-11-33)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyCDXKAVOPWNYDBT-UHFFFAOYSA-N
XLogP2.65
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 10289985) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2S(C)(=O)=O.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is CDXKAVOPWNYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6S/c1-32-12-14-34(15-13-32)30(38)28(36)25-19-35(42(3,39)40)26-18-27(41-2)24(17-23(25)26)29(37)33-10-8-21(9-11-33)16-20-4-6-22(31)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 598.70 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylsulfonylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 10289985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).