N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide

C24H20IN5O5 — CID 45037322

IUPACN-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)Cn1c(C)c(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)c2ccccc21
InChIInChI=1S/C24H20IN5O5/c1-13-11-15(25)7-9-18(13)26-21(31)12-29-14(2)16(17-5-3-4-6-19(17)29)8-10-20-27-23(32)22(30(34)35)24(33)28-20/h3-11,22H,12H2,1-2H3,(H,26,31)(H,27,28,32,33)/b10-8+
InChIKeyJEOKTUDJZFFUJW-CSKARUKUSA-N
MW585.36 g/mol
LogP3.21
Rot. Bonds6

About N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide

N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide (PubChem CID 45037322) has the molecular formula C24H20IN5O5 and a molecular weight of 585.36 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide
PubChem CID45037322
Molecular FormulaC24H20IN5O5
Molecular Weight585.36 g/mol
Exact Mass585.05
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)Cn1c(C)c(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)c2ccccc21
InChIInChI=1S/C24H20IN5O5/c1-13-11-15(25)7-9-18(13)26-21(31)12-29-14(2)16(17-5-3-4-6-19(17)29)8-10-20-27-23(32)22(30(34)35)24(33)28-20/h3-11,22H,12H2,1-2H3,(H,26,31)(H,27,28,32,33)/b10-8+
InChIKeyJEOKTUDJZFFUJW-CSKARUKUSA-N
XLogP3.21
TPSA135.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802610
N-(2,3-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 965806
N-(4-iodo-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 55439085
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 60548874
N-(2,5-dichlorophenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 4201665
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
N-(2,3-dichlorophenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767922
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)acetamide
CID 46512801
2-(3-formyl-2-methylindol-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 976850
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 60973242
N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126251416
N-(4-iodo-2-methylphenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 3644769

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide (CID 45037322) is N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide is Cc1cc(I)ccc1NC(=O)Cn1c(C)c(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)c2ccccc21.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide?
The InChIKey is JEOKTUDJZFFUJW-CSKARUKUSA-N. The full InChI is InChI=1S/C24H20IN5O5/c1-13-11-15(25)7-9-18(13)26-21(31)12-29-14(2)16(17-5-3-4-6-19(17)29)8-10-20-27-23(32)22(30(34)35)24(33)28-20/h3-11,22H,12H2,1-2H3,(H,26,31)(H,27,28,32,33)/b10-8+.
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide has a molecular weight of 585.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[2-methyl-3-[(E)-2-(5-nitro-4,6-dioxo-1H-pyrimidin-2-yl)ethenyl]indol-1-yl]acetamide is sourced from PubChem (CID 45037322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).