2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline

C17H15N3O3 — CID 143672301

IUPAC2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
SMILESC=C(c1cc([N+](=O)[O-])ccc1N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C17H15N3O3/c1-10(13-7-11(20(21)22)3-5-16(13)18)15-9-19-17-6-4-12(23-2)8-14(15)17/h3-9,19H,1,18H2,2H3
InChIKeyNVCAADMHUBQWMK-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.73
Rot. Bonds4

About 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline

2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline (PubChem CID 143672301) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
PubChem CID143672301
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
SMILESC=C(c1cc([N+](=O)[O-])ccc1N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C17H15N3O3/c1-10(13-7-11(20(21)22)3-5-16(13)18)15-9-19-17-6-4-12(23-2)8-14(15)17/h3-9,19H,1,18H2,2H3
InChIKeyNVCAADMHUBQWMK-UHFFFAOYSA-N
XLogP3.73
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
5-methoxy-N,N-di(propan-2-yl)-1H-indole-3-carboxamide
CID 91757486
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
CID 90472876

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline?
The IUPAC name of 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline (CID 143672301) is 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline.
What is the SMILES notation for 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline?
The canonical SMILES for 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline is C=C(c1cc([N+](=O)[O-])ccc1N)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline?
The InChIKey is NVCAADMHUBQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(13-7-11(20(21)22)3-5-16(13)18)15-9-19-17-6-4-12(23-2)8-14(15)17/h3-9,19H,1,18H2,2H3.
What are the key properties of 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline?
2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline has a molecular weight of 309.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline is sourced from PubChem (CID 143672301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).