N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide

C21H23N3O5S — CID 88652359

IUPACN-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide
SMILESCCCCCN1C(=O)C(C)(C)c2cc(NC(=O)c3ccsc3C=O)c([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O5S/c1-4-5-6-8-23-16-11-17(24(28)29)15(10-14(16)21(2,3)20(23)27)22-19(26)13-7-9-30-18(13)12-25/h7,9-12H,4-6,8H2,1-3H3,(H,22,26)
InChIKeyJOJHYLKWNNBONE-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.54
Rot. Bonds8

About N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide

N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide (PubChem CID 88652359) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide
PubChem CID88652359
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide
SMILESCCCCCN1C(=O)C(C)(C)c2cc(NC(=O)c3ccsc3C=O)c([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O5S/c1-4-5-6-8-23-16-11-17(24(28)29)15(10-14(16)21(2,3)20(23)27)22-19(26)13-7-9-30-18(13)12-25/h7,9-12H,4-6,8H2,1-3H3,(H,22,26)
InChIKeyJOJHYLKWNNBONE-UHFFFAOYSA-N
XLogP4.54
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(1-ethyl-3,3-dimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
CID 70426702
6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
CID 69492299
N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
CID 70422048
N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide
CID 70388081
N-[3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitro-2-oxoindol-6-yl]acetamide
CID 68931718
5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3594113
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
CID 23092666
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide
CID 16926964
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 2489578
5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
CID 59301022
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide?
The IUPAC name of N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide (CID 88652359) is N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide is CCCCCN1C(=O)C(C)(C)c2cc(NC(=O)c3ccsc3C=O)c([N+](=O)[O-])cc21.
What is the InChIKey of N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide?
The InChIKey is JOJHYLKWNNBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-5-6-8-23-16-11-17(24(28)29)15(10-14(16)21(2,3)20(23)27)22-19(26)13-7-9-30-18(13)12-25/h7,9-12H,4-6,8H2,1-3H3,(H,22,26).
What are the key properties of N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide?
N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-6-nitro-2-oxo-1-pentylindol-5-yl)-2-formylthiophene-3-carboxamide is sourced from PubChem (CID 88652359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).