(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

C31H31N3O6 — CID 166627565

IUPAC(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIInChI=1S/C31H31N3O6/c1-39-25-10-11-27-26(18-25)24(19-32-27)15-16-34(20-23-5-3-21(4-6-23)8-13-30(36)33-38)31(37)14-9-22-7-12-28(35)29(17-22)40-2/h3-14,17-19,32,35,38H,15-16,20H2,1-2H3,(H,33,36)/b13-8+,14-9+
InChIKeyBJYNMUDJJUQZAM-UQNWOCKMSA-N
MW541.60 g/mol
LogP4.69
Rot. Bonds11

About (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 166627565) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID166627565
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Name(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIInChI=1S/C31H31N3O6/c1-39-25-10-11-27-26(18-25)24(19-32-27)15-16-34(20-23-5-3-21(4-6-23)8-13-30(36)33-38)31(37)14-9-22-7-12-28(35)29(17-22)40-2/h3-14,17-19,32,35,38H,15-16,20H2,1-2H3,(H,33,36)/b13-8+,14-9+
InChIKeyBJYNMUDJJUQZAM-UQNWOCKMSA-N
XLogP4.69
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 166630821
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 121289372
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838654
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 17340961
(E)-N-hydroxy-3-[4-[[2-[5-(3-methylbut-2-enoxy)-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 20579407
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42695754
methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
CID 17340945
1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (CID 166627565) is (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is COc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is BJYNMUDJJUQZAM-UQNWOCKMSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-39-25-10-11-27-26(18-25)24(19-32-27)15-16-34(20-23-5-3-21(4-6-23)8-13-30(36)33-38)31(37)14-9-22-7-12-28(35)29(17-22)40-2/h3-14,17-19,32,35,38H,15-16,20H2,1-2H3,(H,33,36)/b13-8+,14-9+.
What are the key properties of (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 541.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166627565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).