(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate

C21H14BrNO5 — CID 71896932

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H14BrNO5/c1-11-19(15-4-2-3-5-16(15)23-11)20(25)21(26)27-10-12-8-18(24)28-17-9-13(22)6-7-14(12)17/h2-9,23H,10H2,1H3
InChIKeyJWSFBOXCXGYLDD-UHFFFAOYSA-N
MW440.25 g/mol
LogP4.27
Rot. Bonds4

About (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate

(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate (PubChem CID 71896932) has the molecular formula C21H14BrNO5 and a molecular weight of 440.25 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
PubChem CID71896932
Molecular FormulaC21H14BrNO5
Molecular Weight440.25 g/mol
Exact Mass439.01
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H14BrNO5/c1-11-19(15-4-2-3-5-16(15)23-11)20(25)21(26)27-10-12-8-18(24)28-17-9-13(22)6-7-14(12)17/h2-9,23H,10H2,1H3
InChIKeyJWSFBOXCXGYLDD-UHFFFAOYSA-N
XLogP4.27
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38850535
4-ethyl-7-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]chromen-2-one
CID 37238310
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
CID 56808457
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504456

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate (CID 71896932) is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate is Cc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is JWSFBOXCXGYLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO5/c1-11-19(15-4-2-3-5-16(15)23-11)20(25)21(26)27-10-12-8-18(24)28-17-9-13(22)6-7-14(12)17/h2-9,23H,10H2,1H3.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 440.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 71896932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).