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

C33H42N2O4S — CID 58693482

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
InChIInChI=1S/C33H42N2O4S/c1-24(2)32-28-12-7-8-13-29(28)35(4)33(32)40(36,37)27-17-14-25(15-18-27)11-9-10-21-34(3)22-20-26-16-19-30(38-5)31(23-26)39-6/h7-8,12-19,23-24H,9-11,20-22H2,1-6H3
InChIKeyXKTKJSOQTPTZHX-UHFFFAOYSA-N
MW562.78 g/mol
LogP6.65
Rot. Bonds13

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine (PubChem CID 58693482) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine
PubChem CID58693482
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
InChIInChI=1S/C33H42N2O4S/c1-24(2)32-28-12-7-8-13-29(28)35(4)33(32)40(36,37)27-17-14-25(15-18-27)11-9-10-21-34(3)22-20-26-16-19-30(38-5)31(23-26)39-6/h7-8,12-19,23-24H,9-11,20-22H2,1-6H3
InChIKeyXKTKJSOQTPTZHX-UHFFFAOYSA-N
XLogP6.65
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine
CID 152759009
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine
CID 24896403
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine
CID 19759103
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
CID 19759124
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid
CID 19759102
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine (CID 58693482) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine is COc1ccc(CCN(C)CCCCc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine?
The InChIKey is XKTKJSOQTPTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-24(2)32-28-12-7-8-13-29(28)35(4)33(32)40(36,37)27-17-14-25(15-18-27)11-9-10-21-34(3)22-20-26-16-19-30(38-5)31(23-26)39-6/h7-8,12-19,23-24H,9-11,20-22H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine has a molecular weight of 562.78 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine is sourced from PubChem (CID 58693482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).