(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one

C32H33N3O2 — CID 6223387

IUPAC(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1
InChIInChI=1S/C32H33N3O2/c1-22-7-10-24(11-8-22)32(37)14-12-26-20-35(31-6-4-3-5-28(26)31)21-27(36)19-33-16-15-25-18-34-30-13-9-23(2)17-29(25)30/h3-14,17-18,20,27,33-34,36H,15-16,19,21H2,1-2H3/b14-12+
InChIKeyRHBCJHIWKXPQJK-WYMLVPIESA-N
MW491.64 g/mol
LogP5.83
Rot. Bonds10

About (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6223387) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID6223387
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1
InChIInChI=1S/C32H33N3O2/c1-22-7-10-24(11-8-22)32(37)14-12-26-20-35(31-6-4-3-5-28(26)31)21-27(36)19-33-16-15-25-18-34-30-13-9-23(2)17-29(25)30/h3-14,17-18,20,27,33-34,36H,15-16,19,21H2,1-2H3/b14-12+
InChIKeyRHBCJHIWKXPQJK-WYMLVPIESA-N
XLogP5.83
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6011921
3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 3346912
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
1-(3-fluorocarbazol-9-yl)-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
CID 175018901
(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
CID 97070492
(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
CID 35726366
3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
N-(2,6-dimethylphenyl)-2-[2-(5-methyl-1H-indol-3-yl)ethylamino]acetamide
CID 17066776
(Z)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3-diphenylprop-2-enamide
CID 17271930
(E)-1-(4-ethoxyphenyl)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]prop-2-en-1-one
CID 46262224
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 6223387) is (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1.
What is the InChIKey of (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RHBCJHIWKXPQJK-WYMLVPIESA-N. The full InChI is InChI=1S/C32H33N3O2/c1-22-7-10-24(11-8-22)32(37)14-12-26-20-35(31-6-4-3-5-28(26)31)21-27(36)19-33-16-15-25-18-34-30-13-9-23(2)17-29(25)30/h3-14,17-18,20,27,33-34,36H,15-16,19,21H2,1-2H3/b14-12+.
What are the key properties of (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 491.64 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).