(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate

C23H21NO6 — CID 46543151

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cc2c1
InChIInChI=1S/C23H21NO6/c1-12-5-17-15(9-21(25)30-19(17)6-13(12)2)11-29-23(26)18-8-14-7-16(27-3)10-20(28-4)22(14)24-18/h5-10,24H,11H2,1-4H3
InChIKeyYUGOGOIMKBBFMI-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.27
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 46543151) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID46543151
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cc2c1
InChIInChI=1S/C23H21NO6/c1-12-5-17-15(9-21(25)30-19(17)6-13(12)2)11-29-23(26)18-8-14-7-16(27-3)10-20(28-4)22(14)24-18/h5-10,24H,11H2,1-4H3
InChIKeyYUGOGOIMKBBFMI-UHFFFAOYSA-N
XLogP4.27
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
5,7-dimethoxy-1H-indole-2-carboxylic acid
CID 7131354
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
CID 7490468
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020851
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate (CID 46543151) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cc2c1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is YUGOGOIMKBBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-12-5-17-15(9-21(25)30-19(17)6-13(12)2)11-29-23(26)18-8-14-7-16(27-3)10-20(28-4)22(14)24-18/h5-10,24H,11H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 46543151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).