2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide

C40H30F2N5O4+ — CID 174159475

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide
SMILESCc1c(C(=O)Nc2cn(Cc3ccc(F)cc3)c3ccccc23)co[n+]1-c1ccc2c(c1)c(NC(=O)c1ccoc1)cn2Cc1ccc(F)cc1
InChIInChI=1S/C40H29F2N5O4/c1-25-34(40(49)44-35-21-45(37-5-3-2-4-32(35)37)19-26-6-10-29(41)11-7-26)24-51-47(25)31-14-15-38-33(18-31)36(43-39(48)28-16-17-50-23-28)22-46(38)20-27-8-12-30(42)13-9-27/h2-18,21-24H,19-20H2,1H3,(H-,43,44,48,49)/p+1
InChIKeyPXFPLGRWHRMHOE-UHFFFAOYSA-O
MW682.71 g/mol
LogP8.25
Rot. Bonds9

About 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide

2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide (PubChem CID 174159475) has the molecular formula C40H30F2N5O4+ and a molecular weight of 682.71 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide
PubChem CID174159475
Molecular FormulaC40H30F2N5O4+
Molecular Weight682.71 g/mol
Exact Mass682.23
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide
SMILESCc1c(C(=O)Nc2cn(Cc3ccc(F)cc3)c3ccccc23)co[n+]1-c1ccc2c(c1)c(NC(=O)c1ccoc1)cn2Cc1ccc(F)cc1
InChIInChI=1S/C40H29F2N5O4/c1-25-34(40(49)44-35-21-45(37-5-3-2-4-32(35)37)19-26-6-10-29(41)11-7-26)24-51-47(25)31-14-15-38-33(18-31)36(43-39(48)28-16-17-50-23-28)22-46(38)20-27-8-12-30(42)13-9-27/h2-18,21-24H,19-20H2,1H3,(H-,43,44,48,49)/p+1
InChIKeyPXFPLGRWHRMHOE-UHFFFAOYSA-O
XLogP8.25
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.71
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide (CID 174159475) is 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide is Cc1c(C(=O)Nc2cn(Cc3ccc(F)cc3)c3ccccc23)co[n+]1-c1ccc2c(c1)c(NC(=O)c1ccoc1)cn2Cc1ccc(F)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide?
The InChIKey is PXFPLGRWHRMHOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H29F2N5O4/c1-25-34(40(49)44-35-21-45(37-5-3-2-4-32(35)37)19-26-6-10-29(41)11-7-26)24-51-47(25)31-14-15-38-33(18-31)36(43-39(48)28-16-17-50-23-28)22-46(38)20-27-8-12-30(42)13-9-27/h2-18,21-24H,19-20H2,1H3,(H-,43,44,48,49)/p+1.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide has a molecular weight of 682.71 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide is sourced from PubChem (CID 174159475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).