N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide

C21H25N5O3 — CID 49499018

IUPACN-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide
SMILESCN(C)CCn1ccc2cc(NC(=O)CCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C21H25N5O3/c1-24(2)13-14-25-12-10-16-15-17(7-8-19(16)25)23-21(27)9-11-22-18-5-3-4-6-20(18)26(28)29/h3-8,10,12,15,22H,9,11,13-14H2,1-2H3,(H,23,27)
InChIKeyAOJKLPGVNLZJOW-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.55
Rot. Bonds9

About N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide

N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide (PubChem CID 49499018) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide
PubChem CID49499018
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide
SMILESCN(C)CCn1ccc2cc(NC(=O)CCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C21H25N5O3/c1-24(2)13-14-25-12-10-16-15-17(7-8-19(16)25)23-21(27)9-11-22-18-5-3-4-6-20(18)26(28)29/h3-8,10,12,15,22H,9,11,13-14H2,1-2H3,(H,23,27)
InChIKeyAOJKLPGVNLZJOW-UHFFFAOYSA-N
XLogP3.55
TPSA92.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.55
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'}

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Related Compounds

N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 49499379
N-(1-methyl-6-oxo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 47067450
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
N-[1-[2-(diethylamino)ethyl]indol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 60606989
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(2-nitroanilino)propanamide
CID 46436330
1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
CID 163288424

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide (CID 49499018) is N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide is CN(C)CCn1ccc2cc(NC(=O)CCNc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is AOJKLPGVNLZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-24(2)13-14-25-12-10-16-15-17(7-8-19(16)25)23-21(27)9-11-22-18-5-3-4-6-20(18)26(28)29/h3-8,10,12,15,22H,9,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide?
N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 395.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 49499018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).