5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one

C20H21N3O3 — CID 57256229

IUPAC5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCC(C)c1c(C=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H21N3O3/c1-11(2)19-13-5-3-4-6-16(13)21-18(19)10-15-14-9-12(23(25)26)7-8-17(14)22-20(15)24/h7-11,21H,3-6H2,1-2H3,(H,22,24)
InChIKeyOARIHTSMLOKBMA-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.42
Rot. Bonds3

About 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one

5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 57256229) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
PubChem CID57256229
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCC(C)c1c(C=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1CCCC2
InChIInChI=1S/C20H21N3O3/c1-11(2)19-13-5-3-4-6-16(13)21-18(19)10-15-14-9-12(23(25)26)7-8-17(14)22-20(15)24/h7-11,21H,3-6H2,1-2H3,(H,22,24)
InChIKeyOARIHTSMLOKBMA-UHFFFAOYSA-N
XLogP4.42
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57163438
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 85154128
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
3-[(3-methoxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57136694
(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 46233682
3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 172828217
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one (CID 57256229) is 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one is CC(C)c1c(C=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1CCCC2.
What is the InChIKey of 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is OARIHTSMLOKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-11(2)19-13-5-3-4-6-16(13)21-18(19)10-15-14-9-12(23(25)26)7-8-17(14)22-20(15)24/h7-11,21H,3-6H2,1-2H3,(H,22,24).
What are the key properties of 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 351.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57256229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).