ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate

C37H38N2O4 — CID 52944422

IUPACethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc(C(C)CC)c2oc1=O
InChIInChI=1S/C37H38N2O4/c1-8-21(3)28-19-24(18-25-20-29(36(40)42-9-2)37(41)43-35(25)28)34(32-22(4)38(6)30-16-12-10-14-26(30)32)33-23(5)39(7)31-17-13-11-15-27(31)33/h10-21,34H,8-9H2,1-7H3
InChIKeyFQNISLFYNHQCJY-UHFFFAOYSA-N
MW574.72 g/mol
LogP8.26
Rot. Bonds7

About ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate

ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate (PubChem CID 52944422) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate
PubChem CID52944422
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Nameethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc(C(C)CC)c2oc1=O
InChIInChI=1S/C37H38N2O4/c1-8-21(3)28-19-24(18-25-20-29(36(40)42-9-2)37(41)43-35(25)28)34(32-22(4)38(6)30-16-12-10-14-26(30)32)33-23(5)39(7)31-17-13-11-15-27(31)33/h10-21,34H,8-9H2,1-7H3
InChIKeyFQNISLFYNHQCJY-UHFFFAOYSA-N
XLogP8.26
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 58.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate (CID 52944422) is ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)cc(C(C)CC)c2oc1=O.
What is the InChIKey of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate?
The InChIKey is FQNISLFYNHQCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-8-21(3)28-19-24(18-25-20-29(36(40)42-9-2)37(41)43-35(25)28)34(32-22(4)38(6)30-16-12-10-14-26(30)32)33-23(5)39(7)31-17-13-11-15-27(31)33/h10-21,34H,8-9H2,1-7H3.
What are the key properties of ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate?
ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 8.26, 7 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]-8-butan-2-yl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 52944422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).