(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate

C22H19NO4 — CID 7960202

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
SMILESCCc1ccc2c(COC(=O)Cc3c[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C22H19NO4/c1-2-14-7-8-18-16(11-22(25)27-20(18)9-14)13-26-21(24)10-15-12-23-19-6-4-3-5-17(15)19/h3-9,11-12,23H,2,10,13H2,1H3
InChIKeyCRPOAJXRDURYJJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.12
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate

(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate (PubChem CID 7960202) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
PubChem CID7960202
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
SMILESCCc1ccc2c(COC(=O)Cc3c[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C22H19NO4/c1-2-14-7-8-18-16(11-22(25)27-20(18)9-14)13-26-21(24)10-15-12-23-19-6-4-3-5-17(15)19/h3-9,11-12,23H,2,10,13H2,1H3
InChIKeyCRPOAJXRDURYJJ-UHFFFAOYSA-N
XLogP4.12
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.12
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-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate (CID 7960202) is (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate is CCc1ccc2c(COC(=O)Cc3c[nH]c4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate?
The InChIKey is CRPOAJXRDURYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-14-7-8-18-16(11-22(25)27-20(18)9-14)13-26-21(24)10-15-12-23-19-6-4-3-5-17(15)19/h3-9,11-12,23H,2,10,13H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate has a molecular weight of 361.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7960202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).