ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate

C28H27F2N3O3 — CID 59762355

IUPACethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3cccnc3)c2c1
InChIInChI=1S/C28H27F2N3O3/c1-4-36-28(35)20-8-9-21-24(13-20)33(16-19-6-5-11-31-14-19)26(17(2)3)25(21)27(34)32-15-18-7-10-22(29)23(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34)
InChIKeyMFHHTPXRBHXLPS-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.59
Rot. Bonds8

About ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate

ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate (PubChem CID 59762355) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate
PubChem CID59762355
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Nameethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3cccnc3)c2c1
InChIInChI=1S/C28H27F2N3O3/c1-4-36-28(35)20-8-9-21-24(13-20)33(16-19-6-5-11-31-14-19)26(17(2)3)25(21)27(34)32-15-18-7-10-22(29)23(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34)
InChIKeyMFHHTPXRBHXLPS-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

Analyze ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-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 ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate?
The IUPAC name of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate (CID 59762355) is ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate?
The canonical SMILES for ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3cccnc3)c2c1.
What is the InChIKey of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate?
The InChIKey is MFHHTPXRBHXLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-4-36-28(35)20-8-9-21-24(13-20)33(16-19-6-5-11-31-14-19)26(17(2)3)25(21)27(34)32-15-18-7-10-22(29)23(30)12-18/h5-14,17H,4,15-16H2,1-3H3,(H,32,34).
What are the key properties of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate?
ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-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-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 59762355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).