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

C33H42N2O6S — CID 10054215

IUPACN-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1OC
InChIInChI=1S/C33H42N2O6S/c1-23(2)31-27-11-8-9-12-28(27)35(4)33(31)42(36,37)26-15-13-25(14-16-26)41-20-10-18-34(3)19-17-24-21-29(38-5)32(40-7)30(22-24)39-6/h8-9,11-16,21-23H,10,17-20H2,1-7H3
InChIKeyUKLQRRVICLDJKJ-UHFFFAOYSA-N
MW594.77 g/mol
LogP6.10
Rot. Bonds14

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

N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine (PubChem CID 10054215) has the molecular formula C33H42N2O6S and a molecular weight of 594.77 g/mol. Its IUPAC name is N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
PubChem CID10054215
Molecular FormulaC33H42N2O6S
Molecular Weight594.77 g/mol
Exact Mass594.28
IUPAC NameN-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1OC
InChIInChI=1S/C33H42N2O6S/c1-23(2)31-27-11-8-9-12-28(27)35(4)33(31)42(36,37)26-15-13-25(14-16-26)41-20-10-18-34(3)19-17-24-21-29(38-5)32(40-7)30(22-24)39-6/h8-9,11-16,21-23H,10,17-20H2,1-7H3
InChIKeyUKLQRRVICLDJKJ-UHFFFAOYSA-N
XLogP6.10
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine (CID 10054215) is N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1OC.
What is the InChIKey of N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is UKLQRRVICLDJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6S/c1-23(2)31-27-11-8-9-12-28(27)35(4)33(31)42(36,37)26-15-13-25(14-16-26)41-20-10-18-34(3)19-17-24-21-29(38-5)32(40-7)30(22-24)39-6/h8-9,11-16,21-23H,10,17-20H2,1-7H3.
What are the key properties of N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?
N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 594.77 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 10054215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).