6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole

C18H16N2O2 — CID 122373985

IUPAC6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole
SMILESCC(/C=C/c1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-12-19-18-11-15(20(21)22)9-10-16(17)18/h2-13,19H,1H3/b8-7+
InChIKeyJEHPFESHWQGYIG-BQYQJAHWSA-N
MW292.34 g/mol
LogP4.89
Rot. Bonds4

About 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole

6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole (PubChem CID 122373985) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole.

Molecular Properties

Compound Name6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole
PubChem CID122373985
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole
SMILESCC(/C=C/c1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-12-19-18-11-15(20(21)22)9-10-16(17)18/h2-13,19H,1H3/b8-7+
InChIKeyJEHPFESHWQGYIG-BQYQJAHWSA-N
XLogP4.89
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
CID 177450662
7-chloro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole
CID 122373983
3-bromo-6-nitro-1H-indole
CID 14707934
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
3-[(E)-1-(1H-indol-3-yl)-3-phenylprop-2-enyl]-1H-indole
CID 11360037
(6-nitro-1H-indol-3-yl)-piperidin-4-ylmethanol
CID 43308985
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole?
The IUPAC name of 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole (CID 122373985) is 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole.
What is the SMILES notation for 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole?
The canonical SMILES for 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole is CC(/C=C/c1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole?
The InChIKey is JEHPFESHWQGYIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-12-19-18-11-15(20(21)22)9-10-16(17)18/h2-13,19H,1H3/b8-7+.
What are the key properties of 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole?
6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole has a molecular weight of 292.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole is sourced from PubChem (CID 122373985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).