N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine

C32H40N2O5S — CID 10099440

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1
InChIInChI=1S/C32H40N2O5S/c1-23(2)31-29-10-7-8-11-30(29)34(4)32(31)40(35,36)28-14-12-25(13-15-28)39-19-9-17-33(3)18-16-24-20-26(37-5)22-27(21-24)38-6/h7-8,10-15,20-23H,9,16-19H2,1-6H3
InChIKeyUNBNMDOOATZHTA-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.10
Rot. Bonds13

About N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10099440) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine
PubChem CID10099440
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1
InChIInChI=1S/C32H40N2O5S/c1-23(2)31-29-10-7-8-11-30(29)34(4)32(31)40(35,36)28-14-12-25(13-15-28)39-19-9-17-33(3)18-16-24-20-26(37-5)22-27(21-24)38-6/h7-8,10-15,20-23H,9,16-19H2,1-6H3
InChIKeyUNBNMDOOATZHTA-UHFFFAOYSA-N
XLogP6.10
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.10
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-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine (CID 10099440) is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is UNBNMDOOATZHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-23(2)31-29-10-7-8-11-30(29)34(4)32(31)40(35,36)28-14-12-25(13-15-28)39-19-9-17-33(3)18-16-24-20-26(37-5)22-27(21-24)38-6/h7-8,10-15,20-23H,9,16-19H2,1-6H3.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 564.75 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).