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

C36H30N2O4 — CID 52945667

IUPACmethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O
InChIInChI=1S/C36H30N2O4/c1-20-31(25-14-8-10-16-29(25)37(20)3)33(32-21(2)38(4)30-17-11-9-15-26(30)32)27-18-22-19-28(35(39)41-5)36(40)42-34(22)24-13-7-6-12-23(24)27/h6-19,33H,1-5H3
InChIKeyWBTBCSZRRILPDT-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.51
Rot. Bonds4

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

methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate (PubChem CID 52945667) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
PubChem CID52945667
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Namemethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O
InChIInChI=1S/C36H30N2O4/c1-20-31(25-14-8-10-16-29(25)37(20)3)33(32-21(2)38(4)30-17-11-9-15-26(30)32)27-18-22-19-28(35(39)41-5)36(40)42-34(22)24-13-7-6-12-23(24)27/h6-19,33H,1-5H3
InChIKeyWBTBCSZRRILPDT-UHFFFAOYSA-N
XLogP7.51
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The IUPAC name of methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate (CID 52945667) is methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate.
What is the SMILES notation for methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The canonical SMILES for methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate is COC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O.
What is the InChIKey of methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
The InChIKey is WBTBCSZRRILPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-20-31(25-14-8-10-16-29(25)37(20)3)33(32-21(2)38(4)30-17-11-9-15-26(30)32)27-18-22-19-28(35(39)41-5)36(40)42-34(22)24-13-7-6-12-23(24)27/h6-19,33H,1-5H3.
What are the key properties of methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate?
methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate is sourced from PubChem (CID 52945667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).