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

C29H32ClFN4O3 — CID 20763753

IUPAC1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2cn(C)c3cc(Cl)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-32-11-13-35(14-12-32)29(38)27(36)24-18-33(2)26-17-25(30)23(16-22(24)26)28(37)34-9-7-20(8-10-34)15-19-3-5-21(31)6-4-19/h3-6,16-18,20H,7-15H2,1-2H3
InChIKeyPFJUURQUEIZNID-UHFFFAOYSA-N
MW539.05 g/mol
LogP4.02
Rot. Bonds5

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

1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 20763753) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID20763753
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2cn(C)c3cc(Cl)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-32-11-13-35(14-12-32)29(38)27(36)24-18-33(2)26-17-25(30)23(16-22(24)26)28(37)34-9-7-20(8-10-34)15-19-3-5-21(31)6-4-19/h3-6,16-18,20H,7-15H2,1-2H3
InChIKeyPFJUURQUEIZNID-UHFFFAOYSA-N
XLogP4.02
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 20763753) is 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is CN1CCN(C(=O)C(=O)c2cn(C)c3cc(Cl)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1.
What is the InChIKey of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is PFJUURQUEIZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-32-11-13-35(14-12-32)29(38)27(36)24-18-33(2)26-17-25(30)23(16-22(24)26)28(37)34-9-7-20(8-10-34)15-19-3-5-21(31)6-4-19/h3-6,16-18,20H,7-15H2,1-2H3.
What are the key properties of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 539.05 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20763753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).