ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate

C28H25FN2O2 — CID 25173067

IUPACethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2F)c2c3c(C)c(C)[nH]c3ccc2n1Cc1ccccc1
InChIInChI=1S/C28H25FN2O2/c1-4-33-28(32)27-25(20-12-8-9-13-21(20)29)26-23(31(27)16-19-10-6-5-7-11-19)15-14-22-24(26)17(2)18(3)30-22/h5-15,30H,4,16H2,1-3H3
InChIKeyVOYURPSPOZAKES-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.77
Rot. Bonds5

About ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate

ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 25173067) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID25173067
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Nameethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2F)c2c3c(C)c(C)[nH]c3ccc2n1Cc1ccccc1
InChIInChI=1S/C28H25FN2O2/c1-4-33-28(32)27-25(20-12-8-9-13-21(20)29)26-23(31(27)16-19-10-6-5-7-11-19)15-14-22-24(26)17(2)18(3)30-22/h5-15,30H,4,16H2,1-3H3
InChIKeyVOYURPSPOZAKES-UHFFFAOYSA-N
XLogP6.77
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate (CID 25173067) is ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2F)c2c3c(C)c(C)[nH]c3ccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is VOYURPSPOZAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-4-33-28(32)27-25(20-12-8-9-13-21(20)29)26-23(31(27)16-19-10-6-5-7-11-19)15-14-22-24(26)17(2)18(3)30-22/h5-15,30H,4,16H2,1-3H3.
What are the key properties of ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate?
ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 25173067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).