1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole

C18H18N2O2 — CID 101420048

IUPAC1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1C
InChIInChI=1S/C18H18N2O2/c1-13-16(17-5-3-4-6-18(17)19(13)2)12-9-14-7-10-15(11-8-14)20(21)22/h3-8,10-11H,9,12H2,1-2H3
InChIKeyXUCATRKGGNWZOU-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.18
Rot. Bonds4

About 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole

1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole (PubChem CID 101420048) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
PubChem CID101420048
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1C
InChIInChI=1S/C18H18N2O2/c1-13-16(17-5-3-4-6-18(17)19(13)2)12-9-14-7-10-15(11-8-14)20(21)22/h3-8,10-11H,9,12H2,1-2H3
InChIKeyXUCATRKGGNWZOU-UHFFFAOYSA-N
XLogP4.18
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
CID 171484516
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
(1,2-dimethylindol-3-yl)-(4-nitrophenyl)imino-diphenyl-λ5-phosphane
CID 4224465
ethane;1-nitro-4-propylbenzene
CID 123575523
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
CID 58625502
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
CID 91690377
2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole?
The IUPAC name of 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole (CID 101420048) is 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole.
What is the SMILES notation for 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole?
The canonical SMILES for 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole is Cc1c(CCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1C.
What is the InChIKey of 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole?
The InChIKey is XUCATRKGGNWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-16(17-5-3-4-6-18(17)19(13)2)12-9-14-7-10-15(11-8-14)20(21)22/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole?
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole has a molecular weight of 294.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole is sourced from PubChem (CID 101420048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).