5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one

C21H19NO5 — CID 25141198

IUPAC5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc4c(ccn4C)c3)c2c(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-22-8-7-13-9-12(5-6-15(13)22)14-10-18(23)27-16-11-17(24-2)20(25-3)21(26-4)19(14)16/h5-11H,1-4H3
InChIKeyYSPLKVCMZMENOY-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.98
Rot. Bonds4

About 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one

5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one (PubChem CID 25141198) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one
PubChem CID25141198
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc4c(ccn4C)c3)c2c(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-22-8-7-13-9-12(5-6-15(13)22)14-10-18(23)27-16-11-17(24-2)20(25-3)21(26-4)19(14)16/h5-11H,1-4H3
InChIKeyYSPLKVCMZMENOY-UHFFFAOYSA-N
XLogP3.98
TPSA62.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one (CID 25141198) is 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one is COc1cc2oc(=O)cc(-c3ccc4c(ccn4C)c3)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one?
The InChIKey is YSPLKVCMZMENOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-22-8-7-13-9-12(5-6-15(13)22)14-10-18(23)27-16-11-17(24-2)20(25-3)21(26-4)19(14)16/h5-11H,1-4H3.
What are the key properties of 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one?
5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one has a molecular weight of 365.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-(1-methylindol-5-yl)chromen-2-one is sourced from PubChem (CID 25141198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).