ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate

C27H24F2N2O3 — CID 58132497

IUPACethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate
SMILESC/C=C\c1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)OCC)n2Cc1cc(F)ccc1F
InChIInChI=1S/C27H24F2N2O3/c1-4-7-17-9-12-23-21(14-17)24(20-8-6-13-30-26(20)33-3)25(27(32)34-5-2)31(23)16-18-15-19(28)10-11-22(18)29/h4,6-15H,5,16H2,1-3H3/b7-4-
InChIKeyURNPEDNHAXNDPS-DAXSKMNVSA-N
MW462.50 g/mol
LogP6.25
Rot. Bonds7

About ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate

ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate (PubChem CID 58132497) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate
PubChem CID58132497
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Nameethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate
SMILESC/C=C\c1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)OCC)n2Cc1cc(F)ccc1F
InChIInChI=1S/C27H24F2N2O3/c1-4-7-17-9-12-23-21(14-17)24(20-8-6-13-30-26(20)33-3)25(27(32)34-5-2)31(23)16-18-15-19(28)10-11-22(18)29/h4,6-15H,5,16H2,1-3H3/b7-4-
InChIKeyURNPEDNHAXNDPS-DAXSKMNVSA-N
XLogP6.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate (CID 58132497) is ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate is C/C=C\c1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)OCC)n2Cc1cc(F)ccc1F.
What is the InChIKey of ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate?
The InChIKey is URNPEDNHAXNDPS-DAXSKMNVSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-4-7-17-9-12-23-21(14-17)24(20-8-6-13-30-26(20)33-3)25(27(32)34-5-2)31(23)16-18-15-19(28)10-11-22(18)29/h4,6-15H,5,16H2,1-3H3/b7-4-.
What are the key properties of ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate?
ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate is sourced from PubChem (CID 58132497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).