N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine

C31H38N2O5S — CID 10007739

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cc4ccccn34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-23(2)28-22-25-9-6-7-18-33(25)31(28)39(34,35)27-13-11-26(12-14-27)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3
InChIKeyLFTRZGGKYPBWRF-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.86
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10007739) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
PubChem CID10007739
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cc4ccccn34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-23(2)28-22-25-9-6-7-18-33(25)31(28)39(34,35)27-13-11-26(12-14-27)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3
InChIKeyLFTRZGGKYPBWRF-UHFFFAOYSA-N
XLogP5.86
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine (CID 10007739) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cc4ccccn34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is LFTRZGGKYPBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-23(2)28-22-25-9-6-7-18-33(25)31(28)39(34,35)27-13-11-26(12-14-27)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10007739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).