N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide

C40H29F2N5O4 — CID 126603612

IUPACN-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1oc(-c2ccc3c(c2)c(NC(=O)c2ccno2)cn3Cc2ccc(F)cc2)cc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C40H29F2N5O4/c1-24-31(39(48)44-33-22-46(35-5-3-2-4-30(33)35)20-25-6-11-28(41)12-7-25)19-38(50-24)27-10-15-36-32(18-27)34(45-40(49)37-16-17-43-51-37)23-47(36)21-26-8-13-29(42)14-9-26/h2-19,22-23H,20-21H2,1H3,(H,44,48)(H,45,49)
InChIKeyNMTYUMJMLDRFIS-UHFFFAOYSA-N
MW681.70 g/mol
LogP9.03
Rot. Bonds9

About N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide

N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 126603612) has the molecular formula C40H29F2N5O4 and a molecular weight of 681.70 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID126603612
Molecular FormulaC40H29F2N5O4
Molecular Weight681.70 g/mol
Exact Mass681.22
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1oc(-c2ccc3c(c2)c(NC(=O)c2ccno2)cn3Cc2ccc(F)cc2)cc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C40H29F2N5O4/c1-24-31(39(48)44-33-22-46(35-5-3-2-4-30(33)35)20-25-6-11-28(41)12-7-25)19-38(50-24)27-10-15-36-32(18-27)34(45-40(49)37-16-17-43-51-37)23-47(36)21-26-8-13-29(42)14-9-26/h2-19,22-23H,20-21H2,1H3,(H,44,48)(H,45,49)
InChIKeyNMTYUMJMLDRFIS-UHFFFAOYSA-N
XLogP9.03
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.70
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide (CID 126603612) is N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide is Cc1oc(-c2ccc3c(c2)c(NC(=O)c2ccno2)cn3Cc2ccc(F)cc2)cc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is NMTYUMJMLDRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F2N5O4/c1-24-31(39(48)44-33-22-46(35-5-3-2-4-30(33)35)20-25-6-11-28(41)12-7-25)19-38(50-24)27-10-15-36-32(18-27)34(45-40(49)37-16-17-43-51-37)23-47(36)21-26-8-13-29(42)14-9-26/h2-19,22-23H,20-21H2,1H3,(H,44,48)(H,45,49).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 681.70 g/mol, XLogP of 9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 126603612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).