3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

C31H36N2O5S — CID 15163129

IUPAC3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C4CC4)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H36N2O5S/c1-32(19-16-23-8-15-29(36-2)30(21-23)37-3)17-6-20-38-25-11-13-26(14-12-25)39(34,35)31-27(24-9-10-24)22-33-18-5-4-7-28(31)33/h4-5,7-8,11-15,18,21-22,24H,6,9-10,16-17,19-20H2,1-3H3
InChIKeyPGAOHGRDXNRKPM-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.61
Rot. Bonds13

About 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 15163129) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID15163129
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C4CC4)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H36N2O5S/c1-32(19-16-23-8-15-29(36-2)30(21-23)37-3)17-6-20-38-25-11-13-26(14-12-25)39(34,35)31-27(24-9-10-24)22-33-18-5-4-7-28(31)33/h4-5,7-8,11-15,18,21-22,24H,6,9-10,16-17,19-20H2,1-3H3
InChIKeyPGAOHGRDXNRKPM-UHFFFAOYSA-N
XLogP5.61
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fantofarone
CID 119349
N-(3,4-dimethoxyphenethyl)-3-(4-(3-isopropyl-1-methyl-1H-indol-2-ylsulfonyl)phenoxy)-N-methylpropan-1-amine
CID 9850876
SR 33805
CID 129426
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
CID 10007739
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 10030117
N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 10054215
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
CID 10482691
N-pentyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]pentan-1-amine
CID 13938132
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 15163122
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163126
N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163127
N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 15163128

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 15163129) is 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C4CC4)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is PGAOHGRDXNRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-32(19-16-23-8-15-29(36-2)30(21-23)37-3)17-6-20-38-25-11-13-26(14-12-25)39(34,35)31-27(24-9-10-24)22-33-18-5-4-7-28(31)33/h4-5,7-8,11-15,18,21-22,24H,6,9-10,16-17,19-20H2,1-3H3.
What are the key properties of 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 548.71 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 15163129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).