3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one

C24H21N3O3 — CID 44634186

IUPAC3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one
SMILESCC1(C)CC(=O)c2c(nc(Cc3ccccc3[N+](=O)[O-])c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C24H21N3O3/c1-24(2)12-18-22(20(28)13-24)21-15-8-4-5-9-16(15)26-23(21)17(25-18)11-14-7-3-6-10-19(14)27(29)30/h3-10,26H,11-13H2,1-2H3
InChIKeyAAMWOORDGUNZKO-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.37
Rot. Bonds3

About 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one

3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one (PubChem CID 44634186) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one
PubChem CID44634186
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one
SMILESCC1(C)CC(=O)c2c(nc(Cc3ccccc3[N+](=O)[O-])c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C24H21N3O3/c1-24(2)12-18-22(20(28)13-24)21-15-8-4-5-9-16(15)26-23(21)17(25-18)11-14-7-3-6-10-19(14)27(29)30/h3-10,26H,11-13H2,1-2H3
InChIKeyAAMWOORDGUNZKO-UHFFFAOYSA-N
XLogP5.37
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one?
The IUPAC name of 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one (CID 44634186) is 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one.
What is the SMILES notation for 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one?
The canonical SMILES for 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one is CC1(C)CC(=O)c2c(nc(Cc3ccccc3[N+](=O)[O-])c3[nH]c4ccccc4c23)C1.
What is the InChIKey of 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one?
The InChIKey is AAMWOORDGUNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-24(2)12-18-22(20(28)13-24)21-15-8-4-5-9-16(15)26-23(21)17(25-18)11-14-7-3-6-10-19(14)27(29)30/h3-10,26H,11-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one?
3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one has a molecular weight of 399.45 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[(2-nitrophenyl)methyl]-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-one is sourced from PubChem (CID 44634186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).