methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate

C27H20F2N2O3 — CID 59434759

IUPACmethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2OC)c2c3ccccc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C27H20F2N2O3/c1-33-26-20(8-5-13-30-26)24-23-19-7-4-3-6-16(19)10-12-22(23)31(25(24)27(32)34-2)15-17-9-11-18(28)14-21(17)29/h3-14H,15H2,1-2H3
InChIKeyBHGFBOQEAJOYML-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.98
Rot. Bonds5

About methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate

methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate (PubChem CID 59434759) has the molecular formula C27H20F2N2O3 and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate
PubChem CID59434759
Molecular FormulaC27H20F2N2O3
Molecular Weight458.46 g/mol
Exact Mass458.14
IUPAC Namemethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2OC)c2c3ccccc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C27H20F2N2O3/c1-33-26-20(8-5-13-30-26)24-23-19-7-4-3-6-16(19)10-12-22(23)31(25(24)27(32)34-2)15-17-9-11-18(28)14-21(17)29/h3-14H,15H2,1-2H3
InChIKeyBHGFBOQEAJOYML-UHFFFAOYSA-N
XLogP5.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate (CID 59434759) is methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate is COC(=O)c1c(-c2cccnc2OC)c2c3ccccc3ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate?
The InChIKey is BHGFBOQEAJOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O3/c1-33-26-20(8-5-13-30-26)24-23-19-7-4-3-6-16(19)10-12-22(23)31(25(24)27(32)34-2)15-17-9-11-18(28)14-21(17)29/h3-14H,15H2,1-2H3.
What are the key properties of methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate?
methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate is sourced from PubChem (CID 59434759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).