1-butyl-2-(4-nitrophenyl)indole

C18H18N2O2 — CID 12654268

IUPAC1-butyl-2-(4-nitrophenyl)indole
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-2-3-12-19-17-7-5-4-6-15(17)13-18(19)14-8-10-16(11-9-14)20(21)22/h4-11,13H,2-3,12H2,1H3
InChIKeyOGRNLUOULZKKHA-UHFFFAOYSA-N
MW294.35 g/mol
LogP5.02
Rot. Bonds5

About 1-butyl-2-(4-nitrophenyl)indole

1-butyl-2-(4-nitrophenyl)indole (PubChem CID 12654268) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-butyl-2-(4-nitrophenyl)indole.

Molecular Properties

Compound Name1-butyl-2-(4-nitrophenyl)indole
PubChem CID12654268
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-butyl-2-(4-nitrophenyl)indole
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-2-3-12-19-17-7-5-4-6-15(17)13-18(19)14-8-10-16(11-9-14)20(21)22/h4-11,13H,2-3,12H2,1H3
InChIKeyOGRNLUOULZKKHA-UHFFFAOYSA-N
XLogP5.02
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentyl-2-phenylindole
CID 54214068
1-[2-(4-nitrophenyl)indol-1-yl]ethanone
CID 134941186
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
hydrogen sulfite;2-phenyl-1-propylindole
CID 121433978
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
6-nitro-1-propylquinolin-2-one;1-propylquinolin-2-one
CID 158476838
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
10-propylacridin-3-one
CID 158430562
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
(Z)-1-butyl-3-methyl-N-[(4-nitrophenyl)diazenyl]benzimidazol-2-imine
CID 102195156
(5-nitro-2-phenylindol-1-yl) pentanoate
CID 174628968
2-(4-nitrophenyl)-4-propylimidazo[1,2-a]benzimidazole
CID 780051

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-nitrophenyl)indole?
The IUPAC name of 1-butyl-2-(4-nitrophenyl)indole (CID 12654268) is 1-butyl-2-(4-nitrophenyl)indole.
What is the SMILES notation for 1-butyl-2-(4-nitrophenyl)indole?
The canonical SMILES for 1-butyl-2-(4-nitrophenyl)indole is CCCCn1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21.
What is the InChIKey of 1-butyl-2-(4-nitrophenyl)indole?
The InChIKey is OGRNLUOULZKKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-3-12-19-17-7-5-4-6-15(17)13-18(19)14-8-10-16(11-9-14)20(21)22/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 1-butyl-2-(4-nitrophenyl)indole?
1-butyl-2-(4-nitrophenyl)indole has a molecular weight of 294.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-nitrophenyl)indole is sourced from PubChem (CID 12654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).