(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-hydroxy-3-methoxyphenyl)prop-2-enamide

C40H38N4O8 — CID 10484893

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-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)c(-c4c(O)ccc5[nH]cc(CCNC(=O)/C=C/c6ccc(O)c(OC)c6)c45)c23)ccc1O
InChIInChI=1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+
InChIKeyURHRFQQPWDNDQE-ACFHMISVSA-N
MW702.76 g/mol
LogP5.90
Rot. Bonds13

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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 10484893) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID10484893
Molecular FormulaC40H38N4O8
Molecular Weight702.76 g/mol
Exact Mass702.27
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-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)c(-c4c(O)ccc5[nH]cc(CCNC(=O)/C=C/c6ccc(O)c(OC)c6)c45)c23)ccc1O
InChIInChI=1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+
InChIKeyURHRFQQPWDNDQE-ACFHMISVSA-N
XLogP5.90
TPSA189.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 55.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 10484893) 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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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)c(OC)c6)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-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is URHRFQQPWDNDQE-ACFHMISVSA-N. The full InChI is InChI=1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+.
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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 702.76 g/mol, XLogP of 5.90, 13 rotatable bonds, 8 hydrogen bond donors, and 8 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-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10484893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).