(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone

C25H20N2O4 — CID 165164653

IUPAC(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone
SMILESCC1(C)c2cc(C(=O)c3ccccc3)ccc2NC12C=Cc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C25H20N2O4/c1-24(2)20-14-18(23(28)17-6-4-3-5-7-17)9-11-21(20)26-25(24)13-12-16-8-10-19(27(29)30)15-22(16)31-25/h3-15,26H,1-2H3
InChIKeyVFBARAJMHPTRGB-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.33
Rot. Bonds3

About (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone

(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone (PubChem CID 165164653) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone
PubChem CID165164653
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone
SMILESCC1(C)c2cc(C(=O)c3ccccc3)ccc2NC12C=Cc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C25H20N2O4/c1-24(2)20-14-18(23(28)17-6-4-3-5-7-17)9-11-21(20)26-25(24)13-12-16-8-10-19(27(29)30)15-22(16)31-25/h3-15,26H,1-2H3
InChIKeyVFBARAJMHPTRGB-UHFFFAOYSA-N
XLogP5.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone?
The IUPAC name of (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone (CID 165164653) is (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone.
What is the SMILES notation for (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone?
The canonical SMILES for (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone is CC1(C)c2cc(C(=O)c3ccccc3)ccc2NC12C=Cc1ccc([N+](=O)[O-])cc1O2.
What is the InChIKey of (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone?
The InChIKey is VFBARAJMHPTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-24(2)20-14-18(23(28)17-6-4-3-5-7-17)9-11-21(20)26-25(24)13-12-16-8-10-19(27(29)30)15-22(16)31-25/h3-15,26H,1-2H3.
What are the key properties of (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone?
(3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone has a molecular weight of 412.45 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-7'-nitrospiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone is sourced from PubChem (CID 165164653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).