(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one

C26H31NO2 — CID 159658930

IUPAC(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one
SMILESCc1ccc2c(c1)CC=C2C(CNCc1ccc(/C=C/C(=O)CO)cc1)C(C)C
InChIInChI=1S/C26H31NO2/c1-18(2)26(25-13-10-22-14-19(3)4-12-24(22)25)16-27-15-21-7-5-20(6-8-21)9-11-23(29)17-28/h4-9,11-14,18,26-28H,10,15-17H2,1-3H3/b11-9+
InChIKeyMSNQOFMNNLGWKQ-PKNBQFBNSA-N
MW389.54 g/mol
LogP4.57
Rot. Bonds9

About (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 159658930) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one
PubChem CID159658930
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one
SMILESCc1ccc2c(c1)CC=C2C(CNCc1ccc(/C=C/C(=O)CO)cc1)C(C)C
InChIInChI=1S/C26H31NO2/c1-18(2)26(25-13-10-22-14-19(3)4-12-24(22)25)16-27-15-21-7-5-20(6-8-21)9-11-23(29)17-28/h4-9,11-14,18,26-28H,10,15-17H2,1-3H3/b11-9+
InChIKeyMSNQOFMNNLGWKQ-PKNBQFBNSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 158007970
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
(E)-3-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 30384892
(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
CID 58248588
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one (CID 159658930) is (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one is Cc1ccc2c(c1)CC=C2C(CNCc1ccc(/C=C/C(=O)CO)cc1)C(C)C.
What is the InChIKey of (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one?
The InChIKey is MSNQOFMNNLGWKQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H31NO2/c1-18(2)26(25-13-10-22-14-19(3)4-12-24(22)25)16-27-15-21-7-5-20(6-8-21)9-11-23(29)17-28/h4-9,11-14,18,26-28H,10,15-17H2,1-3H3/b11-9+.
What are the key properties of (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 389.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159658930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).