1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole

C17H15N3O4 — CID 135011392

IUPAC1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H15N3O4/c1-18-10-16(14-4-2-3-5-17(14)18)15(11-19(21)22)12-6-8-13(9-7-12)20(23)24/h2-10,15H,11H2,1H3
InChIKeyKKIVGBPBHSFLFH-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.50
Rot. Bonds5

About 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole

1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole (PubChem CID 135011392) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole.

Molecular Properties

Compound Name1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
PubChem CID135011392
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H15N3O4/c1-18-10-16(14-4-2-3-5-17(14)18)15(11-19(21)22)12-6-8-13(9-7-12)20(23)24/h2-10,15H,11H2,1H3
InChIKeyKKIVGBPBHSFLFH-UHFFFAOYSA-N
XLogP3.50
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
CID 11974692
N-(furan-2-ylmethyl)-3-(1-methylindol-3-yl)-3-(4-nitrophenyl)propanamide
CID 90488656
[2-(1-methylindol-3-yl)-2-phenylethyl]azanium acetate
CID 155823409
(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 40553243
3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 4256294
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 90535057
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
(3S)-N-methyl-3-(1-methylindol-3-yl)-3-phenylpropan-1-amine
CID 58088577
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
(2-nitro-1-phenylethyl)benzene
CID 11521460
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole?
The IUPAC name of 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole (CID 135011392) is 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole.
What is the SMILES notation for 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole?
The canonical SMILES for 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole is Cn1cc(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole?
The InChIKey is KKIVGBPBHSFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-18-10-16(14-4-2-3-5-17(14)18)15(11-19(21)22)12-6-8-13(9-7-12)20(23)24/h2-10,15H,11H2,1H3.
What are the key properties of 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole?
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole has a molecular weight of 325.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole is sourced from PubChem (CID 135011392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).