(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

C27H27NO5 — CID 86713212

IUPAC(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCC2CCCO2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C27H27NO5/c1-31-27-17-24(33-18-25-3-2-14-32-25)11-8-21(27)7-10-23(30)16-22(29)9-5-19-4-6-20-12-13-28-26(20)15-19/h4-13,15,17,25,28H,2-3,14,16,18H2,1H3/b9-5+,10-7+
InChIKeyRTQXVDGQEZRUPW-FWMCCXIMSA-N
MW445.52 g/mol
LogP4.99
Rot. Bonds10

About (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 86713212) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID86713212
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCC2CCCO2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C27H27NO5/c1-31-27-17-24(33-18-25-3-2-14-32-25)11-8-21(27)7-10-23(30)16-22(29)9-5-19-4-6-20-12-13-28-26(20)15-19/h4-13,15,17,25,28H,2-3,14,16,18H2,1H3/b9-5+,10-7+
InChIKeyRTQXVDGQEZRUPW-FWMCCXIMSA-N
XLogP4.99
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 86713212) is (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCC2CCCO2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1.
What is the InChIKey of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is RTQXVDGQEZRUPW-FWMCCXIMSA-N. The full InChI is InChI=1S/C27H27NO5/c1-31-27-17-24(33-18-25-3-2-14-32-25)11-8-21(27)7-10-23(30)16-22(29)9-5-19-4-6-20-12-13-28-26(20)15-19/h4-13,15,17,25,28H,2-3,14,16,18H2,1H3/b9-5+,10-7+.
What are the key properties of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 445.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(oxolan-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 86713212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).