N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide

C22H23N5O4 — CID 27691538

IUPACN'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H23N5O4/c1-14-8-10-26(11-9-14)20-7-6-15(27(30)31)12-17(20)21(28)24-25-22(29)18-13-23-19-5-3-2-4-16(18)19/h2-7,12-14,23H,8-11H2,1H3,(H,24,28)(H,25,29)
InChIKeyVZOZZSSEHXABJR-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.39
Rot. Bonds4

About N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide

N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide (PubChem CID 27691538) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
PubChem CID27691538
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H23N5O4/c1-14-8-10-26(11-9-14)20-7-6-15(27(30)31)12-17(20)21(28)24-25-22(29)18-13-23-19-5-3-2-4-16(18)19/h2-7,12-14,23H,8-11H2,1H3,(H,24,28)(H,25,29)
InChIKeyVZOZZSSEHXABJR-UHFFFAOYSA-N
XLogP3.39
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4528151
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide?
The IUPAC name of N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide (CID 27691538) is N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide?
The InChIKey is VZOZZSSEHXABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14-8-10-26(11-9-14)20-7-6-15(27(30)31)12-17(20)21(28)24-25-22(29)18-13-23-19-5-3-2-4-16(18)19/h2-7,12-14,23H,8-11H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide?
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide has a molecular weight of 421.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide is sourced from PubChem (CID 27691538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).