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

C31H31N3O3 — CID 6011921

IUPAC(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C31H31N3O3/c1-37-26-13-10-22(11-14-26)31(36)15-12-24-20-34(30-9-5-3-7-28(24)30)21-25(35)19-32-17-16-23-18-33-29-8-4-2-6-27(23)29/h2-15,18,20,25,32-33,35H,16-17,19,21H2,1H3/b15-12+
InChIKeyQNSOXICMTHZKLD-NTCAYCPXSA-N
MW493.61 g/mol
LogP5.22
Rot. Bonds11

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

(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6011921) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6011921
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C31H31N3O3/c1-37-26-13-10-22(11-14-26)31(36)15-12-24-20-34(30-9-5-3-7-28(24)30)21-25(35)19-32-17-16-23-18-33-29-8-4-2-6-27(23)29/h2-15,18,20,25,32-33,35H,16-17,19,21H2,1H3/b15-12+
InChIKeyQNSOXICMTHZKLD-NTCAYCPXSA-N
XLogP5.22
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 6223387
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
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
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
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 23610505
2-[2-(1H-indol-3-yl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 109002314
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(CC(O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QNSOXICMTHZKLD-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-37-26-13-10-22(11-14-26)31(36)15-12-24-20-34(30-9-5-3-7-28(24)30)21-25(35)19-32-17-16-23-18-33-29-8-4-2-6-27(23)29/h2-15,18,20,25,32-33,35H,16-17,19,21H2,1H3/b15-12+.
What are the key properties of (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 493.61 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6011921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).