benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate

C25H23NO3 — CID 70689983

IUPACbenzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate
SMILESCC(=O)N1c2ccccc2CC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO3/c1-19(27)26-23-15-9-8-14-22(23)17-25(26,16-20-10-4-2-5-11-20)24(28)29-18-21-12-6-3-7-13-21/h2-15H,16-18H2,1H3
InChIKeyNGCUUQPCZYTOLO-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.32
Rot. Bonds5

About benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate

benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate (PubChem CID 70689983) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate
PubChem CID70689983
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Namebenzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate
SMILESCC(=O)N1c2ccccc2CC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO3/c1-19(27)26-23-15-9-8-14-22(23)17-25(26,16-20-10-4-2-5-11-20)24(28)29-18-21-12-6-3-7-13-21/h2-15H,16-18H2,1H3
InChIKeyNGCUUQPCZYTOLO-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate (CID 70689983) is benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate is CC(=O)N1c2ccccc2CC1(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate?
The InChIKey is NGCUUQPCZYTOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-19(27)26-23-15-9-8-14-22(23)17-25(26,16-20-10-4-2-5-11-20)24(28)29-18-21-12-6-3-7-13-21/h2-15H,16-18H2,1H3.
What are the key properties of benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate?
benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-benzyl-3H-indole-2-carboxylate is sourced from PubChem (CID 70689983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).