N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide

C38H49FN6O4S — CID 46897149

IUPACN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c23)c(C)c1
InChIInChI=1S/C38H49FN6O4S/c1-28-24-33(49-5)25-29(2)37(28)50(47,48)40-34-11-6-8-30-12-15-44(36(30)34)27-35(46)42(4)20-21-43-16-13-38(14-17-43,31-9-7-10-32(39)26-31)45-22-18-41(3)19-23-45/h6-12,15,24-26,40H,13-14,16-23,27H2,1-5H3
InChIKeyAKTZRRIZVMNIRQ-UHFFFAOYSA-N
MW704.91 g/mol
LogP4.90
Rot. Bonds11

About N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide

N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide (PubChem CID 46897149) has the molecular formula C38H49FN6O4S and a molecular weight of 704.91 g/mol. Its IUPAC name is N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide
PubChem CID46897149
Molecular FormulaC38H49FN6O4S
Molecular Weight704.91 g/mol
Exact Mass704.35
IUPAC NameN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c23)c(C)c1
InChIInChI=1S/C38H49FN6O4S/c1-28-24-33(49-5)25-29(2)37(28)50(47,48)40-34-11-6-8-30-12-15-44(36(30)34)27-35(46)42(4)20-21-43-16-13-38(14-17-43,31-9-7-10-32(39)26-31)45-22-18-41(3)19-23-45/h6-12,15,24-26,40H,13-14,16-23,27H2,1-5H3
InChIKeyAKTZRRIZVMNIRQ-UHFFFAOYSA-N
XLogP4.90
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide?
The IUPAC name of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide (CID 46897149) is N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide?
The canonical SMILES for N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c23)c(C)c1.
What is the InChIKey of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide?
The InChIKey is AKTZRRIZVMNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN6O4S/c1-28-24-33(49-5)25-29(2)37(28)50(47,48)40-34-11-6-8-30-12-15-44(36(30)34)27-35(46)42(4)20-21-43-16-13-38(14-17-43,31-9-7-10-32(39)26-31)45-22-18-41(3)19-23-45/h6-12,15,24-26,40H,13-14,16-23,27H2,1-5H3.
What are the key properties of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide?
N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide has a molecular weight of 704.91 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-2-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 46897149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).