methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate

C34H28N2O3 — CID 102384000

IUPACmethyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2cc3ccccc3n2Cc2ccccc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C34H28N2O3/c1-39-32(37)21-28-27-17-9-11-19-30(27)36(23-25-14-6-3-7-15-25)33(28)34(38)31-20-26-16-8-10-18-29(26)35(31)22-24-12-4-2-5-13-24/h2-20H,21-23H2,1H3
InChIKeyHFLPFFCPADQJGR-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.64
Rot. Bonds8

About methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate

methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate (PubChem CID 102384000) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
PubChem CID102384000
Molecular FormulaC34H28N2O3
Molecular Weight512.61 g/mol
Exact Mass512.21
IUPAC Namemethyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2cc3ccccc3n2Cc2ccccc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C34H28N2O3/c1-39-32(37)21-28-27-17-9-11-19-30(27)36(23-25-14-6-3-7-15-25)33(28)34(38)31-20-26-16-8-10-18-29(26)35(31)22-24-12-4-2-5-13-24/h2-20H,21-23H2,1H3
InChIKeyHFLPFFCPADQJGR-UHFFFAOYSA-N
XLogP6.64
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate (CID 102384000) is methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate is COC(=O)Cc1c(C(=O)c2cc3ccccc3n2Cc2ccccc2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate?
The InChIKey is HFLPFFCPADQJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-39-32(37)21-28-27-17-9-11-19-30(27)36(23-25-14-6-3-7-15-25)33(28)34(38)31-20-26-16-8-10-18-29(26)35(31)22-24-12-4-2-5-13-24/h2-20H,21-23H2,1H3.
What are the key properties of methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate?
methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate has a molecular weight of 512.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate is sourced from PubChem (CID 102384000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).