methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate

C25H22N4O2 — CID 15389265

IUPACmethyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3ccc(N)cc23)c2c[nH]c3ccc(N)cc23)cc1
InChIInChI=1S/C25H22N4O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-8-6-16(26)10-18(20)22)21-13-29-23-9-7-17(27)11-19(21)23/h2-13,24,28-29H,26-27H2,1H3
InChIKeyZBUIUZRMMDVIJR-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.78
Rot. Bonds4

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

methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate (PubChem CID 15389265) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate
PubChem CID15389265
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Namemethyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c[nH]c3ccc(N)cc23)c2c[nH]c3ccc(N)cc23)cc1
InChIInChI=1S/C25H22N4O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-8-6-16(26)10-18(20)22)21-13-29-23-9-7-17(27)11-19(21)23/h2-13,24,28-29H,26-27H2,1H3
InChIKeyZBUIUZRMMDVIJR-UHFFFAOYSA-N
XLogP4.78
TPSA109.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate (CID 15389265) is methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c[nH]c3ccc(N)cc23)c2c[nH]c3ccc(N)cc23)cc1.
What is the InChIKey of methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate?
The InChIKey is ZBUIUZRMMDVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-31-25(30)15-4-2-14(3-5-15)24(20-12-28-22-8-6-16(26)10-18(20)22)21-13-29-23-9-7-17(27)11-19(21)23/h2-13,24,28-29H,26-27H2,1H3.
What are the key properties of methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate?
methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate has a molecular weight of 410.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(5-amino-1H-indol-3-yl)methyl]benzoate is sourced from PubChem (CID 15389265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).