ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate

C23H21NO3 — CID 14248867

IUPACethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc3ccccc3c(OC)c2n1Cc1ccccc1
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)20-14-18-13-17-11-7-8-12-19(17)22(26-2)21(18)24(20)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3
InChIKeyHMXHQEQYQBMUOJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.03
Rot. Bonds5

About ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate

ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate (PubChem CID 14248867) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate
PubChem CID14248867
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc3ccccc3c(OC)c2n1Cc1ccccc1
InChIInChI=1S/C23H21NO3/c1-3-27-23(25)20-14-18-13-17-11-7-8-12-19(17)22(26-2)21(18)24(20)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3
InChIKeyHMXHQEQYQBMUOJ-UHFFFAOYSA-N
XLogP5.03
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate (CID 14248867) is ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate is CCOC(=O)c1cc2cc3ccccc3c(OC)c2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate?
The InChIKey is HMXHQEQYQBMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-27-23(25)20-14-18-13-17-11-7-8-12-19(17)22(26-2)21(18)24(20)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate?
ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-9-methoxybenzo[f]indole-2-carboxylate is sourced from PubChem (CID 14248867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).