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

C39H36N4O7 — CID 10484617

IUPAC(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)c(-c4c(O)ccc5[nH]cc(CCNC(=O)/C=C/c6ccc(O)cc6)c45)c23)ccc1O
InChIInChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+
InChIKeyZPNFTINOYMQICL-PWSZKDBUSA-N
MW672.74 g/mol
LogP5.89
Rot. Bonds12

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

(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 10484617) has the molecular formula C39H36N4O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID10484617
Molecular FormulaC39H36N4O7
Molecular Weight672.74 g/mol
Exact Mass672.26
IUPAC Name(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)c(-c4c(O)ccc5[nH]cc(CCNC(=O)/C=C/c6ccc(O)cc6)c45)c23)ccc1O
InChIInChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+
InChIKeyZPNFTINOYMQICL-PWSZKDBUSA-N
XLogP5.89
TPSA179.93 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 55.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 10484617) is (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)c(-c4c(O)ccc5[nH]cc(CCNC(=O)/C=C/c6ccc(O)cc6)c45)c23)ccc1O.
What is the InChIKey of (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is ZPNFTINOYMQICL-PWSZKDBUSA-N. The full InChI is InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+.
What are the key properties of (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 672.74 g/mol, XLogP of 5.89, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 10484617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).