3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide

C23H23N5O4 — CID 147910091

IUPAC3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
SMILESCN(CC[N+](=O)[O-])C(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H23N5O4/c1-27(11-12-28(31)32)23(30)16-13-18-20(19(29)14-16)22(25-17-5-3-2-4-6-17)21(26-18)15-7-9-24-10-8-15/h2-10,16,25-26H,11-14H2,1H3
InChIKeyIFYHKZKUIGELSQ-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.30
Rot. Bonds7

About 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide

3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide (PubChem CID 147910091) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide.

Molecular Properties

Compound Name3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
PubChem CID147910091
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
SMILESCN(CC[N+](=O)[O-])C(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H23N5O4/c1-27(11-12-28(31)32)23(30)16-13-18-20(19(29)14-16)22(25-17-5-3-2-4-6-17)21(26-18)15-7-9-24-10-8-15/h2-10,16,25-26H,11-14H2,1H3
InChIKeyIFYHKZKUIGELSQ-UHFFFAOYSA-N
XLogP3.30
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
CID 134563196
(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide
CID 134563216
N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]acetamide
CID 134563179
methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate
CID 146516174
3-benzyl-4-oxo-N,N-di(propan-2-yl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 152782851
methyl 3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindole-6-carboxylate
CID 134575266
3-anilino-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 140892969
N-[4-(3-anilino-6-nitrocarbonyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2,2-dimethylpent-4-enamide
CID 153153533
3-anilino-6-oxo-2-pyridin-4-yl-1,7-dihydrothiopyrano[3,4-b]pyrrol-4-one
CID 129246322
2-(2-amino-4-pyridinyl)-3-anilino-6-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134582000
3-benzyl-6-butanoyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 159523264
3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
CID 118606900

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide?
The IUPAC name of 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide (CID 147910091) is 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide.
What is the SMILES notation for 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide?
The canonical SMILES for 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide is CN(CC[N+](=O)[O-])C(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide?
The InChIKey is IFYHKZKUIGELSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-27(11-12-28(31)32)23(30)16-13-18-20(19(29)14-16)22(25-17-5-3-2-4-6-17)21(26-18)15-7-9-24-10-8-15/h2-10,16,25-26H,11-14H2,1H3.
What are the key properties of 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide?
3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-methyl-N-(2-nitroethyl)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide is sourced from PubChem (CID 147910091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).