N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide

C37H49N5O4S — CID 46896562

IUPACN-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N(C)CCCN4CCC(c5ccccc5)(N(C)C)CC4)c23)c(C)c1
InChIInChI=1S/C37H49N5O4S/c1-28-26-32(46-6)27-29(2)36(28)47(44,45)38-33-15-10-12-30-16-22-42(35(30)33)23-17-34(43)40(5)20-11-21-41-24-18-37(19-25-41,39(3)4)31-13-8-7-9-14-31/h7-10,12-16,22,26-27,38H,11,17-21,23-25H2,1-6H3
InChIKeyATCBZFARGHULNK-UHFFFAOYSA-N
MW659.90 g/mol
LogP5.86
Rot. Bonds13

About N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide

N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide (PubChem CID 46896562) has the molecular formula C37H49N5O4S and a molecular weight of 659.90 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
PubChem CID46896562
Molecular FormulaC37H49N5O4S
Molecular Weight659.90 g/mol
Exact Mass659.35
IUPAC NameN-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N(C)CCCN4CCC(c5ccccc5)(N(C)C)CC4)c23)c(C)c1
InChIInChI=1S/C37H49N5O4S/c1-28-26-32(46-6)27-29(2)36(28)47(44,45)38-33-15-10-12-30-16-22-42(35(30)33)23-17-34(43)40(5)20-11-21-41-24-18-37(19-25-41,39(3)4)31-13-8-7-9-14-31/h7-10,12-16,22,26-27,38H,11,17-21,23-25H2,1-6H3
InChIKeyATCBZFARGHULNK-UHFFFAOYSA-N
XLogP5.86
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.90
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The IUPAC name of N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide (CID 46896562) is N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The canonical SMILES for N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide is COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N(C)CCCN4CCC(c5ccccc5)(N(C)C)CC4)c23)c(C)c1.
What is the InChIKey of N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
The InChIKey is ATCBZFARGHULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4S/c1-28-26-32(46-6)27-29(2)36(28)47(44,45)38-33-15-10-12-30-16-22-42(35(30)33)23-17-34(43)40(5)20-11-21-41-24-18-37(19-25-41,39(3)4)31-13-8-7-9-14-31/h7-10,12-16,22,26-27,38H,11,17-21,23-25H2,1-6H3.
What are the key properties of N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide?
N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide has a molecular weight of 659.90 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 46896562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).