7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one

C26H28N2O5 — CID 58214600

IUPAC7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one
SMILESCOc1c(OCCCN(C)C)ccc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)c(=O)oc12
InChIInChI=1S/C26H28N2O5/c1-16-6-8-20-18(12-16)14-21(27-20)22(29)15-19-13-17-7-9-23(32-11-5-10-28(2)3)25(31-4)24(17)33-26(19)30/h6-9,12-14,27H,5,10-11,15H2,1-4H3
InChIKeyAEZGXTIJZXDYRO-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.35
Rot. Bonds9

About 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one

7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one (PubChem CID 58214600) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one.

Molecular Properties

Compound Name7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one
PubChem CID58214600
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one
SMILESCOc1c(OCCCN(C)C)ccc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)c(=O)oc12
InChIInChI=1S/C26H28N2O5/c1-16-6-8-20-18(12-16)14-21(27-20)22(29)15-19-13-17-7-9-23(32-11-5-10-28(2)3)25(31-4)24(17)33-26(19)30/h6-9,12-14,27H,5,10-11,15H2,1-4H3
InChIKeyAEZGXTIJZXDYRO-UHFFFAOYSA-N
XLogP4.35
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one?
The IUPAC name of 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one (CID 58214600) is 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one.
What is the SMILES notation for 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one?
The canonical SMILES for 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one is COc1c(OCCCN(C)C)ccc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)c(=O)oc12.
What is the InChIKey of 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one?
The InChIKey is AEZGXTIJZXDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-6-8-20-18(12-16)14-21(27-20)22(29)15-19-13-17-7-9-23(32-11-5-10-28(2)3)25(31-4)24(17)33-26(19)30/h6-9,12-14,27H,5,10-11,15H2,1-4H3.
What are the key properties of 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one?
7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one has a molecular weight of 448.52 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propoxy]-8-methoxy-3-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 58214600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).