(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone

C17H15BrN2O3 — CID 112536983

IUPAC(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)cc1C
InChIInChI=1S/C17H15BrN2O3/c1-10-3-4-13(7-11(10)2)17(21)19-6-5-12-8-14(18)9-15(16(12)19)20(22)23/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFSLITHRZBLDGGQ-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.18
Rot. Bonds2

About (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone

(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 112536983) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
PubChem CID112536983
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)cc1C
InChIInChI=1S/C17H15BrN2O3/c1-10-3-4-13(7-11(10)2)17(21)19-6-5-12-8-14(18)9-15(16(12)19)20(22)23/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFSLITHRZBLDGGQ-UHFFFAOYSA-N
XLogP4.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.18
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

(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
CID 112536945
5-bromo-1-ethyl-7-nitro-2,3-dihydroindole
CID 10564019
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
CID 112537015
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethanone
CID 112536934
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
(3-methoxyphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537037
(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 71913182
(2-methylphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537041
6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
CID 54506243
(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 86887149
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941

Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone (CID 112536983) is (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)cc1C.
What is the InChIKey of (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is FSLITHRZBLDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-10-3-4-13(7-11(10)2)17(21)19-6-5-12-8-14(18)9-15(16(12)19)20(22)23/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone?
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 375.22 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 112536983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).