2-butyl-1-methyl-5-nitro-3-phenylindole

C19H20N2O2 — CID 158637734

IUPAC2-butyl-1-methyl-5-nitro-3-phenylindole
SMILESCCCCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O2/c1-3-4-10-18-19(14-8-6-5-7-9-14)16-13-15(21(22)23)11-12-17(16)20(18)2/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyIUCNSHURPJFSEZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.10
Rot. Bonds5

About 2-butyl-1-methyl-5-nitro-3-phenylindole

2-butyl-1-methyl-5-nitro-3-phenylindole (PubChem CID 158637734) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-butyl-1-methyl-5-nitro-3-phenylindole.

Molecular Properties

Compound Name2-butyl-1-methyl-5-nitro-3-phenylindole
PubChem CID158637734
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-butyl-1-methyl-5-nitro-3-phenylindole
SMILESCCCCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O2/c1-3-4-10-18-19(14-8-6-5-7-9-14)16-13-15(21(22)23)11-12-17(16)20(18)2/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyIUCNSHURPJFSEZ-UHFFFAOYSA-N
XLogP5.10
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.10
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-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 71148613
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
4-methyl-7-nitro-1-phenylspiro[cyclopenta[b]indole-3,9'-fluorene]
CID 71514633
9-benzyl-3,6-dinitrocarbazole
CID 5059102
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
CID 2056684
(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056685
(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-5-nitro-3-phenylindole?
The IUPAC name of 2-butyl-1-methyl-5-nitro-3-phenylindole (CID 158637734) is 2-butyl-1-methyl-5-nitro-3-phenylindole.
What is the SMILES notation for 2-butyl-1-methyl-5-nitro-3-phenylindole?
The canonical SMILES for 2-butyl-1-methyl-5-nitro-3-phenylindole is CCCCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 2-butyl-1-methyl-5-nitro-3-phenylindole?
The InChIKey is IUCNSHURPJFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-4-10-18-19(14-8-6-5-7-9-14)16-13-15(21(22)23)11-12-17(16)20(18)2/h5-9,11-13H,3-4,10H2,1-2H3.
What are the key properties of 2-butyl-1-methyl-5-nitro-3-phenylindole?
2-butyl-1-methyl-5-nitro-3-phenylindole has a molecular weight of 308.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-5-nitro-3-phenylindole is sourced from PubChem (CID 158637734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).