(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate

C24H23NO4 — CID 5036747

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
SMILESCc1ccc2c(COC(=O)CCCc3c[nH]c4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C24H23NO4/c1-15-10-11-20-18(12-23(27)29-24(20)16(15)2)14-28-22(26)9-5-6-17-13-25-21-8-4-3-7-19(17)21/h3-4,7-8,10-13,25H,5-6,9,14H2,1-2H3
InChIKeyZOXQYWAYHWKQEO-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.96
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate (PubChem CID 5036747) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
PubChem CID5036747
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
SMILESCc1ccc2c(COC(=O)CCCc3c[nH]c4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C24H23NO4/c1-15-10-11-20-18(12-23(27)29-24(20)16(15)2)14-28-22(26)9-5-6-17-13-25-21-8-4-3-7-19(17)21/h3-4,7-8,10-13,25H,5-6,9,14H2,1-2H3
InChIKeyZOXQYWAYHWKQEO-UHFFFAOYSA-N
XLogP4.96
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504456
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202
(3-chlorophenyl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541533
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate (CID 5036747) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate is Cc1ccc2c(COC(=O)CCCc3c[nH]c4ccccc34)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate?
The InChIKey is ZOXQYWAYHWKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-15-10-11-20-18(12-23(27)29-24(20)16(15)2)14-28-22(26)9-5-6-17-13-25-21-8-4-3-7-19(17)21/h3-4,7-8,10-13,25H,5-6,9,14H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate has a molecular weight of 389.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 5036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).