methyl 4-[bis(1H-indol-3-yl)methyl]benzoate

C25H20N2O2 — CID 15637614

IUPACmethyl 4-[bis(1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3
InChIKeyBBAOKSZCULLDIW-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.62
Rot. Bonds4

About methyl 4-[bis(1H-indol-3-yl)methyl]benzoate

methyl 4-[bis(1H-indol-3-yl)methyl]benzoate (PubChem CID 15637614) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 4-[bis(1H-indol-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(1H-indol-3-yl)methyl]benzoate
PubChem CID15637614
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-[bis(1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3
InChIKeyBBAOKSZCULLDIW-UHFFFAOYSA-N
XLogP5.62
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(1H-indol-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(1H-indol-3-yl)methyl]benzoate (CID 15637614) is methyl 4-[bis(1H-indol-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(1H-indol-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(1H-indol-3-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[bis(1H-indol-3-yl)methyl]benzoate?
The InChIKey is BBAOKSZCULLDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3.
What are the key properties of methyl 4-[bis(1H-indol-3-yl)methyl]benzoate?
methyl 4-[bis(1H-indol-3-yl)methyl]benzoate has a molecular weight of 380.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(1H-indol-3-yl)methyl]benzoate is sourced from PubChem (CID 15637614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).