ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

C28H27F2N3O3 — CID 59762301

IUPACethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cc(F)cc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C28H27F2N3O3/c1-4-36-28(35)19-8-9-23-24(13-19)33(16-22-7-5-6-10-31-22)26(17(2)3)25(23)27(34)32-15-18-11-20(29)14-21(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34)
InChIKeyOHANTDMSRQFQIU-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.59
Rot. Bonds8

About ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (PubChem CID 59762301) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
PubChem CID59762301
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Nameethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cc(F)cc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C28H27F2N3O3/c1-4-36-28(35)19-8-9-23-24(13-19)33(16-22-7-5-6-10-31-22)26(17(2)3)25(23)27(34)32-15-18-11-20(29)14-21(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34)
InChIKeyOHANTDMSRQFQIU-UHFFFAOYSA-N
XLogP5.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The IUPAC name of ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (CID 59762301) is ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The canonical SMILES for ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3cc(F)cc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The InChIKey is OHANTDMSRQFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-4-36-28(35)19-8-9-23-24(13-19)33(16-22-7-5-6-10-31-22)26(17(2)3)25(23)27(34)32-15-18-11-20(29)14-21(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34).
What are the key properties of ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 59762301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).