2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine

C25H34N2O4S — CID 19919914

IUPAC2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine
SMILESCC(C)COc1ccccc1OCCNC(C)(C)Cc1c(S(C)(=O)=O)[nH]c2ccccc12
InChIInChI=1S/C25H34N2O4S/c1-18(2)17-31-23-13-9-8-12-22(23)30-15-14-26-25(3,4)16-20-19-10-6-7-11-21(19)27-24(20)32(5,28)29/h6-13,18,26-27H,14-17H2,1-5H3
InChIKeyPPOHFKNWEZVWNF-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.60
Rot. Bonds11

About 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine

2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine (PubChem CID 19919914) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine
PubChem CID19919914
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine
SMILESCC(C)COc1ccccc1OCCNC(C)(C)Cc1c(S(C)(=O)=O)[nH]c2ccccc12
InChIInChI=1S/C25H34N2O4S/c1-18(2)17-31-23-13-9-8-12-22(23)30-15-14-26-25(3,4)16-20-19-10-6-7-11-21(19)27-24(20)32(5,28)29/h6-13,18,26-27H,14-17H2,1-5H3
InChIKeyPPOHFKNWEZVWNF-UHFFFAOYSA-N
XLogP4.60
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methyl-1-(2-methyl-1H-indol-3-yl)propan-2-amine
CID 15289628
3-[2-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]ethoxy]-4-(2-methylpropoxy)phenol;hydrochloride
CID 19919968
N-[2-(2-methylpropoxy)phenyl]methanesulfonamide
CID 61062351
N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-1-(1H-indol-3-yl)-2-methylpropan-2-amine;hydrochloride
CID 19919936
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylbutan-2-amine
CID 55088165
1-(1H-indol-3-yl)-2-methyl-N-[2-[2-(oxolan-2-ylmethoxy)phenoxy]ethyl]propan-2-amine
CID 19919967
2-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 54853093
2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
CID 106446807
3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55065454
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
CID 54800070
CID 71111467
CID 71111467
N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine
CID 19417811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine (CID 19919914) is 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine is CC(C)COc1ccccc1OCCNC(C)(C)Cc1c(S(C)(=O)=O)[nH]c2ccccc12.
What is the InChIKey of 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine?
The InChIKey is PPOHFKNWEZVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-18(2)17-31-23-13-9-8-12-22(23)30-15-14-26-25(3,4)16-20-19-10-6-7-11-21(19)27-24(20)32(5,28)29/h6-13,18,26-27H,14-17H2,1-5H3.
What are the key properties of 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine?
2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine has a molecular weight of 458.62 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(2-methylpropoxy)phenoxy]ethyl]-1-(2-methylsulfonyl-1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 19919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).