N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide

C27H27N5O5 — CID 153153533

IUPACN-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide
SMILESC=CCC(C)(C)C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(C(=O)[N+](=O)[O-])C3)ccn1
InChIInChI=1S/C27H27N5O5/c1-4-11-27(2,3)26(35)31-21-15-16(10-12-28-21)23-24(29-18-8-6-5-7-9-18)22-19(30-23)13-17(14-20(22)33)25(34)32(36)37/h4-10,12,15,17,29-30H,1,11,13-14H2,2-3H3,(H,28,31,35)
InChIKeyWAYJNXKXXGTHMP-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.91
Rot. Bonds8

About N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide

N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide (PubChem CID 153153533) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide.

Molecular Properties

Compound NameN-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide
PubChem CID153153533
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide
SMILESC=CCC(C)(C)C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(C(=O)[N+](=O)[O-])C3)ccn1
InChIInChI=1S/C27H27N5O5/c1-4-11-27(2,3)26(35)31-21-15-16(10-12-28-21)23-24(29-18-8-6-5-7-9-18)22-19(30-23)13-17(14-20(22)33)25(34)32(36)37/h4-10,12,15,17,29-30H,1,11,13-14H2,2-3H3,(H,28,31,35)
InChIKeyWAYJNXKXXGTHMP-UHFFFAOYSA-N
XLogP4.91
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929
N-[4-[3-anilino-6-(4-hydroxybutyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 146516114
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 147910091
2-(2-amino-4-pyridinyl)-3-anilino-6-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134582000
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
CID 118606713
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
1-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 118607242
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 118606753
2-fluoroethyl 2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129246461
N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 126520358

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide?
The IUPAC name of N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide (CID 153153533) is N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide.
What is the SMILES notation for N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide?
The canonical SMILES for N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide is C=CCC(C)(C)C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(C(=O)[N+](=O)[O-])C3)ccn1.
What is the InChIKey of N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide?
The InChIKey is WAYJNXKXXGTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-4-11-27(2,3)26(35)31-21-15-16(10-12-28-21)23-24(29-18-8-6-5-7-9-18)22-19(30-23)13-17(14-20(22)33)25(34)32(36)37/h4-10,12,15,17,29-30H,1,11,13-14H2,2-3H3,(H,28,31,35).
What are the key properties of N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide?
N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide has a molecular weight of 501.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide is sourced from PubChem (CID 153153533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).