N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide

C30H31FN4O2 — CID 123321590

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O2/c1-20(22-7-10-24(31)11-8-22)33-29(36)23-9-14-26-27(30(37)34-28(26)17-23)18-32-25-12-5-21(6-13-25)19-35-15-3-2-4-16-35/h5-14,17-18,20,27H,2-4,15-16,19H2,1H3,(H,33,36)(H,34,37)/b32-18+/t20-,27?/m1/s1
InChIKeyVGSBOCHDSBUUMM-REMXFPMDSA-N
MW498.60 g/mol
LogP5.74
Rot. Bonds7

About N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide (PubChem CID 123321590) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide
PubChem CID123321590
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O2/c1-20(22-7-10-24(31)11-8-22)33-29(36)23-9-14-26-27(30(37)34-28(26)17-23)18-32-25-12-5-21(6-13-25)19-35-15-3-2-4-16-35/h5-14,17-18,20,27H,2-4,15-16,19H2,1H3,(H,33,36)(H,34,37)/b32-18+/t20-,27?/m1/s1
InChIKeyVGSBOCHDSBUUMM-REMXFPMDSA-N
XLogP5.74
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide (CID 123321590) is N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide?
The InChIKey is VGSBOCHDSBUUMM-REMXFPMDSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-20(22-7-10-24(31)11-8-22)33-29(36)23-9-14-26-27(30(37)34-28(26)17-23)18-32-25-12-5-21(6-13-25)19-35-15-3-2-4-16-35/h5-14,17-18,20,27H,2-4,15-16,19H2,1H3,(H,33,36)(H,34,37)/b32-18+/t20-,27?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 123321590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).