5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one

C17H15N3O3 — CID 57167088

IUPAC5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1=Cc1cc2c([nH]1)CCCC2
InChIInChI=1S/C17H15N3O3/c21-17-14(8-11-7-10-3-1-2-4-15(10)18-11)13-9-12(20(22)23)5-6-16(13)19-17/h5-9,18H,1-4H2,(H,19,21)
InChIKeyPBAJXECCTQFUFV-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.29
Rot. Bonds2

About 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one

5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 57167088) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
PubChem CID57167088
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1=Cc1cc2c([nH]1)CCCC2
InChIInChI=1S/C17H15N3O3/c21-17-14(8-11-7-10-3-1-2-4-15(10)18-11)13-9-12(20(22)23)5-6-16(13)19-17/h5-9,18H,1-4H2,(H,19,21)
InChIKeyPBAJXECCTQFUFV-UHFFFAOYSA-N
XLogP3.29
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.29
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

N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 5309
(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
CID 177410652
5-methoxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57324222
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57256229
6-hydroxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 54408582
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 46233682
(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
CID 127036917
(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
CID 23301510

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one (CID 57167088) is 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1=Cc1cc2c([nH]1)CCCC2.
What is the InChIKey of 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is PBAJXECCTQFUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17-14(8-11-7-10-3-1-2-4-15(10)18-11)13-9-12(20(22)23)5-6-16(13)19-17/h5-9,18H,1-4H2,(H,19,21).
What are the key properties of 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one?
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 57167088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).