(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one

C29H29N3O5 — CID 161162416

IUPAC(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one
SMILESCc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)CO)cc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H29N3O5/c1-20-2-3-23(14-29(20)32(35)36)19-37-26-10-11-28-27(15-26)24(17-31-28)12-13-30-16-22-6-4-21(5-7-22)8-9-25(34)18-33/h2-11,14-15,17,30-31,33H,12-13,16,18-19H2,1H3/b9-8+
InChIKeyUQBZRVCCYPWEES-CMDGGOBGSA-N
MW499.57 g/mol
LogP4.87
Rot. Bonds12

About (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one (PubChem CID 161162416) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one
PubChem CID161162416
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one
SMILESCc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)CO)cc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H29N3O5/c1-20-2-3-23(14-29(20)32(35)36)19-37-26-10-11-28-27(15-26)24(17-31-28)12-13-30-16-22-6-4-21(5-7-22)8-9-25(34)18-33/h2-11,14-15,17,30-31,33H,12-13,16,18-19H2,1H3/b9-8+
InChIKeyUQBZRVCCYPWEES-CMDGGOBGSA-N
XLogP4.87
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 20579410
1-[2-[[3-[2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]ethyl]-1H-indol-5-yl]oxy]ethyl]imidazolidin-2-one
CID 157485412
(E)-N-hydroxy-3-[4-[[2-[5-(3-methylbut-2-enoxy)-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 20579407
2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
CID 3545531
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide
CID 122596394
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one (CID 161162416) is (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one is Cc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)CO)cc4)c3c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The InChIKey is UQBZRVCCYPWEES-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-20-2-3-23(14-29(20)32(35)36)19-37-26-10-11-28-27(15-26)24(17-31-28)12-13-30-16-22-6-4-21(5-7-22)8-9-25(34)18-33/h2-11,14-15,17,30-31,33H,12-13,16,18-19H2,1H3/b9-8+.
What are the key properties of (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one has a molecular weight of 499.57 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161162416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).