ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate

C37H32N2O4 — CID 52942031

IUPACethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O
InChIInChI=1S/C37H32N2O4/c1-6-42-36(40)29-20-23-19-28(24-13-7-8-14-25(24)35(23)43-37(29)41)34(32-21(2)38(4)30-17-11-9-15-26(30)32)33-22(3)39(5)31-18-12-10-16-27(31)33/h7-20,34H,6H2,1-5H3
InChIKeyAUUQFTABUZVSSE-UHFFFAOYSA-N
MW568.67 g/mol
LogP7.90
Rot. Bonds5

About ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate

ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate (PubChem CID 52942031) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
PubChem CID52942031
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Nameethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O
InChIInChI=1S/C37H32N2O4/c1-6-42-36(40)29-20-23-19-28(24-13-7-8-14-25(24)35(23)43-37(29)41)34(32-21(2)38(4)30-17-11-9-15-26(30)32)33-22(3)39(5)31-18-12-10-16-27(31)33/h7-20,34H,6H2,1-5H3
InChIKeyAUUQFTABUZVSSE-UHFFFAOYSA-N
XLogP7.90
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate (CID 52942031) is ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate is CCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O.
What is the InChIKey of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The InChIKey is AUUQFTABUZVSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-6-42-36(40)29-20-23-19-28(24-13-7-8-14-25(24)35(23)43-37(29)41)34(32-21(2)38(4)30-17-11-9-15-26(30)32)33-22(3)39(5)31-18-12-10-16-27(31)33/h7-20,34H,6H2,1-5H3.
What are the key properties of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate is sourced from PubChem (CID 52942031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).