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

C31H28N6O4 — CID 135815204

IUPAC1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
SMILESCc1ncc(-c2ccc(/N=C(\c3ccc(CN4CCCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1
InChIInChI=1S/C31H28N6O4/c1-19-32-17-27(33-19)21-9-11-23(12-10-21)34-30(29-25-16-24(37(40)41)13-14-26(25)35-31(29)39)22-7-5-20(6-8-22)18-36-15-3-2-4-28(36)38/h5-14,16-17,35,39H,2-4,15,18H2,1H3,(H,32,33)/b34-30+
InChIKeyPGTJYQNCFSBLHZ-VBMGMRCRSA-N
MW548.60 g/mol
LogP6.16
Rot. Bonds7

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

1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one (PubChem CID 135815204) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
PubChem CID135815204
Molecular FormulaC31H28N6O4
Molecular Weight548.60 g/mol
Exact Mass548.22
IUPAC Name1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
SMILESCc1ncc(-c2ccc(/N=C(\c3ccc(CN4CCCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1
InChIInChI=1S/C31H28N6O4/c1-19-32-17-27(33-19)21-9-11-23(12-10-21)34-30(29-25-16-24(37(40)41)13-14-26(25)35-31(29)39)22-7-5-20(6-8-22)18-36-15-3-2-4-28(36)38/h5-14,16-17,35,39H,2-4,15,18H2,1H3,(H,32,33)/b34-30+
InChIKeyPGTJYQNCFSBLHZ-VBMGMRCRSA-N
XLogP6.16
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.16
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-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one (CID 135815204) is 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one is Cc1ncc(-c2ccc(/N=C(\c3ccc(CN4CCCCC4=O)cc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)[nH]1.
What is the InChIKey of 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one?
The InChIKey is PGTJYQNCFSBLHZ-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H28N6O4/c1-19-32-17-27(33-19)21-9-11-23(12-10-21)34-30(29-25-16-24(37(40)41)13-14-26(25)35-31(29)39)22-7-5-20(6-8-22)18-36-15-3-2-4-28(36)38/h5-14,16-17,35,39H,2-4,15,18H2,1H3,(H,32,33)/b34-30+.
What are the key properties of 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one?
1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one has a molecular weight of 548.60 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 135815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).