1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C31H32F2N2O2 — CID 58104040

IUPAC1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCCO/N=C(\C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O2/c1-5-37-34-21(4)24-13-14-25-28(18-24)35(19-23-9-7-6-8-10-23)31(20(2)3)30(25)29(36)16-12-22-11-15-26(32)27(33)17-22/h6-11,13-15,17-18,20H,5,12,16,19H2,1-4H3/b34-21+
InChIKeyLRECJTNVQVBKIL-KEIPNQJHSA-N
MW502.61 g/mol
LogP7.67
Rot. Bonds10

About 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104040) has the molecular formula C31H32F2N2O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104040
Molecular FormulaC31H32F2N2O2
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCCO/N=C(\C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O2/c1-5-37-34-21(4)24-13-14-25-28(18-24)35(19-23-9-7-6-8-10-23)31(20(2)3)30(25)29(36)16-12-22-11-15-26(32)27(33)17-22/h6-11,13-15,17-18,20H,5,12,16,19H2,1-4H3/b34-21+
InChIKeyLRECJTNVQVBKIL-KEIPNQJHSA-N
XLogP7.67
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104040) is 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CCO/N=C(\C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is LRECJTNVQVBKIL-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H32F2N2O2/c1-5-37-34-21(4)24-13-14-25-28(18-24)35(19-23-9-7-6-8-10-23)31(20(2)3)30(25)29(36)16-12-22-11-15-26(32)27(33)17-22/h6-11,13-15,17-18,20H,5,12,16,19H2,1-4H3/b34-21+.
What are the key properties of 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 502.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).