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

C39H51FN6O4S — CID 46897051

IUPACN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc3ccn(CCC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c3c2)c(C)c1
InChIInChI=1S/C39H51FN6O4S/c1-29-25-35(50-5)26-30(2)38(29)51(48,49)41-34-10-9-31-11-15-45(36(31)28-34)16-12-37(47)43(4)21-22-44-17-13-39(14-18-44,32-7-6-8-33(40)27-32)46-23-19-42(3)20-24-46/h6-11,15,25-28,41H,12-14,16-24H2,1-5H3
InChIKeyDYXRXFPACSJMMA-UHFFFAOYSA-N
MW718.94 g/mol
LogP5.29
Rot. Bonds12

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

N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide (PubChem CID 46897051) has the molecular formula C39H51FN6O4S and a molecular weight of 718.94 g/mol. Its IUPAC name is N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
PubChem CID46897051
Molecular FormulaC39H51FN6O4S
Molecular Weight718.94 g/mol
Exact Mass718.37
IUPAC NameN-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc3ccn(CCC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c3c2)c(C)c1
InChIInChI=1S/C39H51FN6O4S/c1-29-25-35(50-5)26-30(2)38(29)51(48,49)41-34-10-9-31-11-15-45(36(31)28-34)16-12-37(47)43(4)21-22-44-17-13-39(14-18-44,32-7-6-8-33(40)27-32)46-23-19-42(3)20-24-46/h6-11,15,25-28,41H,12-14,16-24H2,1-5H3
InChIKeyDYXRXFPACSJMMA-UHFFFAOYSA-N
XLogP5.29
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 55.29
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]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The IUPAC name of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide (CID 46897051) is N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide is COc1cc(C)c(S(=O)(=O)Nc2ccc3ccn(CCC(=O)N(C)CCN4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c3c2)c(C)c1.
What is the InChIKey of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The InChIKey is DYXRXFPACSJMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN6O4S/c1-29-25-35(50-5)26-30(2)38(29)51(48,49)41-34-10-9-31-11-15-45(36(31)28-34)16-12-37(47)43(4)21-22-44-17-13-39(14-18-44,32-7-6-8-33(40)27-32)46-23-19-42(3)20-24-46/h6-11,15,25-28,41H,12-14,16-24H2,1-5H3.
What are the key properties of N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide has a molecular weight of 718.94 g/mol, XLogP of 5.29, 12 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]-3-[6-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 46897051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).