(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one

C22H19NO4 — CID 159972505

IUPAC(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
SMILESO=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C22H19NO4/c24-14-17-12-15(5-9-22(17)27)4-7-18(25)13-19(26)8-6-16-2-1-3-21-20(16)10-11-23-21/h1-13,23-25,27H,14H2/b7-4+,8-6+,18-13?
InChIKeyVRTMPNFXIWELLN-WLIHYAOMSA-N
MW361.40 g/mol
LogP4.10
Rot. Bonds6

About (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one

(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one (PubChem CID 159972505) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
PubChem CID159972505
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
SMILESO=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C22H19NO4/c24-14-17-12-15(5-9-22(17)27)4-7-18(25)13-19(26)8-6-16-2-1-3-21-20(16)10-11-23-21/h1-13,23-25,27H,14H2/b7-4+,8-6+,18-13?
InChIKeyVRTMPNFXIWELLN-WLIHYAOMSA-N
XLogP4.10
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
CID 130295541
1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
CID 68551825
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,4,6-trien-3-one
CID 118672521
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
CID 123470022
4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
CID 132505356
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 161215942

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one (CID 159972505) is (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one is O=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1cccc2[nH]ccc12.
What is the InChIKey of (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one?
The InChIKey is VRTMPNFXIWELLN-WLIHYAOMSA-N. The full InChI is InChI=1S/C22H19NO4/c24-14-17-12-15(5-9-22(17)27)4-7-18(25)13-19(26)8-6-16-2-1-3-21-20(16)10-11-23-21/h1-13,23-25,27H,14H2/b7-4+,8-6+,18-13?.
What are the key properties of (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one?
(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one has a molecular weight of 361.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 159972505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).