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

C31H38N2O5S — CID 10482691

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-22(2)30-31(26-10-7-8-11-27(26)33(30)4)39(34,35)25-15-13-24(14-16-25)38-19-9-18-32(3)21-23-12-17-28(36-5)29(20-23)37-6/h7-8,10-17,20,22H,9,18-19,21H2,1-6H3
InChIKeyCMJRWSASBHPYNF-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.05
Rot. Bonds12

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10482691) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
PubChem CID10482691
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-22(2)30-31(26-10-7-8-11-27(26)33(30)4)39(34,35)25-15-13-24(14-16-25)38-19-9-18-32(3)21-23-12-17-28(36-5)29(20-23)37-6/h7-8,10-17,20,22H,9,18-19,21H2,1-6H3
InChIKeyCMJRWSASBHPYNF-UHFFFAOYSA-N
XLogP6.05
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.05
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-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine (CID 10482691) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is CMJRWSASBHPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-22(2)30-31(26-10-7-8-11-27(26)33(30)4)39(34,35)25-15-13-24(14-16-25)38-19-9-18-32(3)21-23-12-17-28(36-5)29(20-23)37-6/h7-8,10-17,20,22H,9,18-19,21H2,1-6H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).