1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one

C32H30N6O4 — CID 135815110

IUPAC1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one
SMILESCCc1ncc(-c2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1
InChIInChI=1S/C32H30N6O4/c1-2-28-33-19-27(35-28)21-9-11-23(12-10-21)34-31(30-25-18-24(38(41)42)13-14-26(25)36-32(30)40)22-7-5-20(6-8-22)15-17-37-16-3-4-29(37)39/h5-14,18-19,36,40H,2-4,15-17H2,1H3,(H,33,35)/b34-31+
InChIKeyQPFKMYUKNHQOSK-WUVHBKSUSA-N
MW562.63 g/mol
LogP6.07
Rot. Bonds9

About 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one

1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one (PubChem CID 135815110) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one
PubChem CID135815110
Molecular FormulaC32H30N6O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Name1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one
SMILESCCc1ncc(-c2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1
InChIInChI=1S/C32H30N6O4/c1-2-28-33-19-27(35-28)21-9-11-23(12-10-21)34-31(30-25-18-24(38(41)42)13-14-26(25)36-32(30)40)22-7-5-20(6-8-22)15-17-37-16-3-4-29(37)39/h5-14,18-19,36,40H,2-4,15-17H2,1H3,(H,33,35)/b34-31+
InChIKeyQPFKMYUKNHQOSK-WUVHBKSUSA-N
XLogP6.07
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one (CID 135815110) is 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one is CCc1ncc(-c2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1.
What is the InChIKey of 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is QPFKMYUKNHQOSK-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-2-28-33-19-27(35-28)21-9-11-23(12-10-21)34-31(30-25-18-24(38(41)42)13-14-26(25)36-32(30)40)22-7-5-20(6-8-22)15-17-37-16-3-4-29(37)39/h5-14,18-19,36,40H,2-4,15-17H2,1H3,(H,33,35)/b34-31+.
What are the key properties of 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one?
1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 562.63 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 135815110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).