(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C27H34N2O4 — CID 11835300

IUPAC(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-5-6-15-28(2)18-22(30)19-29-17-21(23-9-7-8-10-24(23)29)11-13-25(31)20-12-14-26(32-3)27(16-20)33-4/h7-14,16-17,22,30H,5-6,15,18-19H2,1-4H3/b13-11+
InChIKeyXKWCTPCDMGHMSE-ACCUITESSA-N
MW450.58 g/mol
LogP4.65
Rot. Bonds12

About (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 11835300) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID11835300
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-5-6-15-28(2)18-22(30)19-29-17-21(23-9-7-8-10-24(23)29)11-13-25(31)20-12-14-26(32-3)27(16-20)33-4/h7-14,16-17,22,30H,5-6,15,18-19H2,1-4H3/b13-11+
InChIKeyXKWCTPCDMGHMSE-ACCUITESSA-N
XLogP4.65
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 11835300) is (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XKWCTPCDMGHMSE-ACCUITESSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-6-15-28(2)18-22(30)19-29-17-21(23-9-7-8-10-24(23)29)11-13-25(31)20-12-14-26(32-3)27(16-20)33-4/h7-14,16-17,22,30H,5-6,15,18-19H2,1-4H3/b13-11+.
What are the key properties of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 450.58 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11835300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).