N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

C33H43ClN2O5S — CID 19878306

IUPACN-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(C)c1OC.Cl
InChIInChI=1S/C33H42N2O5S.ClH/c1-23(2)31-28-11-8-9-12-29(28)35(5)33(31)41(36,37)27-15-13-26(14-16-27)40-20-10-18-34(4)19-17-25-21-24(3)32(39-7)30(22-25)38-6;/h8-9,11-16,21-23H,10,17-20H2,1-7H3;1H
InChIKeyOPXXFVOPCJBJSA-UHFFFAOYSA-N
MW615.24 g/mol
LogP6.83
Rot. Bonds13

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

N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (PubChem CID 19878306) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
PubChem CID19878306
Molecular FormulaC33H43ClN2O5S
Molecular Weight615.24 g/mol
Exact Mass614.26
IUPAC NameN-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(C)c1OC.Cl
InChIInChI=1S/C33H42N2O5S.ClH/c1-23(2)31-28-11-8-9-12-29(28)35(5)33(31)41(36,37)27-15-13-26(14-16-27)40-20-10-18-34(4)19-17-25-21-24(3)32(39-7)30(22-25)38-6;/h8-9,11-16,21-23H,10,17-20H2,1-7H3;1H
InChIKeyOPXXFVOPCJBJSA-UHFFFAOYSA-N
XLogP6.83
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 56.83
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-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (CID 19878306) is N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(C)c1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The InChIKey is OPXXFVOPCJBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5S.ClH/c1-23(2)31-28-11-8-9-12-29(28)35(5)33(31)41(36,37)27-15-13-26(14-16-27)40-20-10-18-34(4)19-17-25-21-24(3)32(39-7)30(22-25)38-6;/h8-9,11-16,21-23H,10,17-20H2,1-7H3;1H.
What are the key properties of N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride has a molecular weight of 615.24 g/mol, XLogP of 6.83, 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-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 19878306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).