ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

C29H28F2N2O3 — CID 25060002

IUPACethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C29H28F2N2O3/c1-4-36-29(35)21-11-12-22-25(15-21)33(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(34)32-16-20-10-13-23(30)24(31)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,32,34)
InChIKeyLZAVYWORXNKTIQ-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.20
Rot. Bonds8

About ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (PubChem CID 25060002) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
PubChem CID25060002
Molecular FormulaC29H28F2N2O3
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC Nameethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C29H28F2N2O3/c1-4-36-29(35)21-11-12-22-25(15-21)33(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(34)32-16-20-10-13-23(30)24(31)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,32,34)
InChIKeyLZAVYWORXNKTIQ-UHFFFAOYSA-N
XLogP6.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (CID 25060002) is ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The InChIKey is LZAVYWORXNKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O3/c1-4-36-29(35)21-11-12-22-25(15-21)33(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(34)32-16-20-10-13-23(30)24(31)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,32,34).
What are the key properties of ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 25060002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).