(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

C40H38N4O8 — CID 11991396

IUPAC(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)N(CCc2c[nH]c3ccc(O)cc23)N(CCc2c[nH]c3ccc(O)cc23)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+
InChIKeyWJQPKODYGUUUHP-ACFHMISVSA-N
MW702.76 g/mol
LogP6.27
Rot. Bonds12

About (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide (PubChem CID 11991396) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 g/mol. Its IUPAC name is (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
PubChem CID11991396
Molecular FormulaC40H38N4O8
Molecular Weight702.76 g/mol
Exact Mass702.27
IUPAC Name(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)N(CCc2c[nH]c3ccc(O)cc23)N(CCc2c[nH]c3ccc(O)cc23)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+
InChIKeyWJQPKODYGUUUHP-ACFHMISVSA-N
XLogP6.27
TPSA171.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide?
The IUPAC name of (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide (CID 11991396) is (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide?
The canonical SMILES for (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)N(CCc2c[nH]c3ccc(O)cc23)N(CCc2c[nH]c3ccc(O)cc23)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide?
The InChIKey is WJQPKODYGUUUHP-ACFHMISVSA-N. The full InChI is InChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+.
What are the key properties of (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide?
(E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide has a molecular weight of 702.76 g/mol, XLogP of 6.27, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide is sourced from PubChem (CID 11991396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).