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

C28H26F2N2O3 — CID 25060001

IUPACmethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H26F2N2O3/c1-17(2)26-25(27(33)31-15-19-9-12-22(29)23(30)13-19)21-11-10-20(28(34)35-3)14-24(21)32(26)16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,31,33)
InChIKeyVZSJMRWWPNKVNW-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.81
Rot. Bonds7

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

methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (PubChem CID 25060001) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
PubChem CID25060001
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Namemethyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H26F2N2O3/c1-17(2)26-25(27(33)31-15-19-9-12-22(29)23(30)13-19)21-11-10-20(28(34)35-3)14-24(21)32(26)16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,31,33)
InChIKeyVZSJMRWWPNKVNW-UHFFFAOYSA-N
XLogP5.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (CID 25060001) is methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The InChIKey is VZSJMRWWPNKVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c1-17(2)26-25(27(33)31-15-19-9-12-22(29)23(30)13-19)21-11-10-20(28(34)35-3)14-24(21)32(26)16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,31,33).
What are the key properties of methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 25060001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).