1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine

C14H17N3O2 — CID 145142471

IUPAC1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine
SMILESC=Cc1cc([N+](=O)[O-])c2c(CC(N)CC)c[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-3-9-5-12-14(13(6-9)17(18)19)10(8-16-12)7-11(15)4-2/h3,5-6,8,11,16H,1,4,7,15H2,2H3
InChIKeyBYMNTJUOISJWNF-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.00
Rot. Bonds5

About 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine

1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine (PubChem CID 145142471) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine
PubChem CID145142471
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine
SMILESC=Cc1cc([N+](=O)[O-])c2c(CC(N)CC)c[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-3-9-5-12-14(13(6-9)17(18)19)10(8-16-12)7-11(15)4-2/h3,5-6,8,11,16H,1,4,7,15H2,2H3
InChIKeyBYMNTJUOISJWNF-UHFFFAOYSA-N
XLogP3.00
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
CID 159595836
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
1-(1H-indol-3-yl)butan-2-amine
CID 8367
1-(5-fluoro-1H-indol-3-yl)butan-2-amine
CID 118713118
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine?
The IUPAC name of 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine (CID 145142471) is 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine?
The canonical SMILES for 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine is C=Cc1cc([N+](=O)[O-])c2c(CC(N)CC)c[nH]c2c1.
What is the InChIKey of 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine?
The InChIKey is BYMNTJUOISJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9-5-12-14(13(6-9)17(18)19)10(8-16-12)7-11(15)4-2/h3,5-6,8,11,16H,1,4,7,15H2,2H3.
What are the key properties of 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine?
1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine has a molecular weight of 259.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 145142471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).