ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate

C30H24N2O3 — CID 4688834

IUPACethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C30H24N2O3/c1-2-34-30(33)20-13-11-19(12-14-20)27-15-16-28(35-27)29(23-17-31-25-9-5-3-7-21(23)25)24-18-32-26-10-6-4-8-22(24)26/h3-18,29,31-32H,2H2,1H3
InChIKeyUMQQFNBVGFTNKN-UHFFFAOYSA-N
MW460.53 g/mol
LogP7.27
Rot. Bonds6

About ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate

ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate (PubChem CID 4688834) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate
PubChem CID4688834
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Nameethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C30H24N2O3/c1-2-34-30(33)20-13-11-19(12-14-20)27-15-16-28(35-27)29(23-17-31-25-9-5-3-7-21(23)25)24-18-32-26-10-6-4-8-22(24)26/h3-18,29,31-32H,2H2,1H3
InChIKeyUMQQFNBVGFTNKN-UHFFFAOYSA-N
XLogP7.27
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 3499
CID 3499
CID 9866050
CID 9866050
CID 3385437
CID 3385437
CID 96340
CID 96340
CID 5329136
CID 5329136
CID 5329137
CID 5329137
CID 5330549
CID 5330549
CID 5330555
CID 5330555
CID 5330741
CID 5330741
CID 10310919
CID 10310919
CID 958611
CID 958611
CID 10607518
CID 10607518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate (CID 4688834) is ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate?
The InChIKey is UMQQFNBVGFTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-2-34-30(33)20-13-11-19(12-14-20)27-15-16-28(35-27)29(23-17-31-25-9-5-3-7-21(23)25)24-18-32-26-10-6-4-8-22(24)26/h3-18,29,31-32H,2H2,1H3.
What are the key properties of ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate has a molecular weight of 460.53 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4688834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).