(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone

C17H16N2O3 — CID 51711520

IUPAC(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1C
InChIInChI=1S/C17H16N2O3/c1-11-3-4-14(9-12(11)2)17(20)18-8-7-13-5-6-15(19(21)22)10-16(13)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRCZRKEUDCYMPSV-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.41
Rot. Bonds2

About (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone

(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 51711520) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID51711520
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1C
InChIInChI=1S/C17H16N2O3/c1-11-3-4-14(9-12(11)2)17(20)18-8-7-13-5-6-15(19(21)22)10-16(13)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRCZRKEUDCYMPSV-UHFFFAOYSA-N
XLogP3.41
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.41
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

N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 55483239
(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521
N,2,3-trimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161902
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
CID 16603335
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
(4-morpholin-4-yl-3-nitrophenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 16582545
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone (CID 51711520) is (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone is Cc1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is RCZRKEUDCYMPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-3-4-14(9-12(11)2)17(20)18-8-7-13-5-6-15(19(21)22)10-16(13)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone?
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 296.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 51711520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).