(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine

C14H15N3O2 — CID 10825034

IUPAC(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine
SMILESO=[N+]([O-])/C=C/C=C/NCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H15N3O2/c18-17(19)10-4-3-8-15-9-7-12-11-16-14-6-2-1-5-13(12)14/h1-6,8,10-11,15-16H,7,9H2/b8-3+,10-4+
InChIKeyFNZMBEVRKVOWQE-KLXHRMLDSA-N
MW257.29 g/mol
LogP2.60
Rot. Bonds6

About (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine

(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine (PubChem CID 10825034) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine
PubChem CID10825034
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine
SMILESO=[N+]([O-])/C=C/C=C/NCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H15N3O2/c18-17(19)10-4-3-8-15-9-7-12-11-16-14-6-2-1-5-13(12)14/h1-6,8,10-11,15-16H,7,9H2/b8-3+,10-4+
InChIKeyFNZMBEVRKVOWQE-KLXHRMLDSA-N
XLogP2.60
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(1H-indol-3-yl)ethyl]prop-1-en-1-amine
CID 118478788
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
CID 11243527
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
(2E,4E)-N-[2-(1H-indol-3-yl)ethyl]hexa-2,4-dienamide
CID 47101909
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
hydroxy-[2-(1H-indol-3-yl)ethoxy]-oxoazanium
CID 165088178
N-benzhydryl-2-(1H-indol-3-yl)ethanamine
CID 101231581
N-[2-(1H-indol-3-yl)ethyl]-3-methylbutan-2-amine
CID 43202427
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate
CID 163118719
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine (CID 10825034) is (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine is O=[N+]([O-])/C=C/C=C/NCCc1c[nH]c2ccccc12.
What is the InChIKey of (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine?
The InChIKey is FNZMBEVRKVOWQE-KLXHRMLDSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-17(19)10-4-3-8-15-9-7-12-11-16-14-6-2-1-5-13(12)14/h1-6,8,10-11,15-16H,7,9H2/b8-3+,10-4+.
What are the key properties of (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine?
(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine has a molecular weight of 257.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine is sourced from PubChem (CID 10825034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).