ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate

C27H24F2N2O3 — CID 59283388

IUPACethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCC3
InChIInChI=1S/C27H24F2N2O3/c1-3-34-27(32)25-24(20-8-5-13-30-26(20)33-2)23-19-7-4-6-16(19)9-12-22(23)31(25)15-17-14-18(28)10-11-21(17)29/h5,8-14H,3-4,6-7,15H2,1-2H3
InChIKeyOEVJKQPUOVFPLV-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.70
Rot. Bonds6

About ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate

ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate (PubChem CID 59283388) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate
PubChem CID59283388
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Nameethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCC3
InChIInChI=1S/C27H24F2N2O3/c1-3-34-27(32)25-24(20-8-5-13-30-26(20)33-2)23-19-7-4-6-16(19)9-12-22(23)31(25)15-17-14-18(28)10-11-21(17)29/h5,8-14H,3-4,6-7,15H2,1-2H3
InChIKeyOEVJKQPUOVFPLV-UHFFFAOYSA-N
XLogP5.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate?
The IUPAC name of ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate (CID 59283388) is ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate is CCOC(=O)c1c(-c2cccnc2OC)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCC3.
What is the InChIKey of ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate?
The InChIKey is OEVJKQPUOVFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-3-34-27(32)25-24(20-8-5-13-30-26(20)33-2)23-19-7-4-6-16(19)9-12-22(23)31(25)15-17-14-18(28)10-11-21(17)29/h5,8-14H,3-4,6-7,15H2,1-2H3.
What are the key properties of ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate?
ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylate is sourced from PubChem (CID 59283388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).