(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

C21H17NO5 — CID 9291512

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2c1C
InChIInChI=1S/C21H17NO5/c1-11-12(2)22-18-6-3-13(7-17(11)18)21(25)26-10-14-8-20(24)27-19-9-15(23)4-5-16(14)19/h3-9,22-23H,10H2,1-2H3
InChIKeyGBTXZIPNSMPVLO-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.95
Rot. Bonds3

About (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 9291512) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID9291512
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2c1C
InChIInChI=1S/C21H17NO5/c1-11-12(2)22-18-6-3-13(7-17(11)18)21(25)26-10-14-8-20(24)27-19-9-15(23)4-5-16(14)19/h3-9,22-23H,10H2,1-2H3
InChIKeyGBTXZIPNSMPVLO-UHFFFAOYSA-N
XLogP3.95
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 71920587
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 9291512) is (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2c1C.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is GBTXZIPNSMPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-11-12(2)22-18-6-3-13(7-17(11)18)21(25)26-10-14-8-20(24)27-19-9-15(23)4-5-16(14)19/h3-9,22-23H,10H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 9291512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).