2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one

C23H20Cl2F3NO2 — CID 170384952

IUPAC2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C(=O)C(C)(Cl)Cl)ccc1O2
InChIInChI=1S/C23H20Cl2F3NO2/c1-20(2)16-12-15(23(26,27)28)6-7-17(16)29(4)22(20)10-9-13-11-14(5-8-18(13)31-22)19(30)21(3,24)25/h5-12H,1-4H3
InChIKeyIBLDIAPJTPKAAZ-UHFFFAOYSA-N
MW470.32 g/mol
LogP6.61
Rot. Bonds2

About 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one

2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one (PubChem CID 170384952) has the molecular formula C23H20Cl2F3NO2 and a molecular weight of 470.32 g/mol. Its IUPAC name is 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one
PubChem CID170384952
Molecular FormulaC23H20Cl2F3NO2
Molecular Weight470.32 g/mol
Exact Mass469.08
IUPAC Name2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C(=O)C(C)(Cl)Cl)ccc1O2
InChIInChI=1S/C23H20Cl2F3NO2/c1-20(2)16-12-15(23(26,27)28)6-7-17(16)29(4)22(20)10-9-13-11-14(5-8-18(13)31-22)19(30)21(3,24)25/h5-12H,1-4H3
InChIKeyIBLDIAPJTPKAAZ-UHFFFAOYSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1',3',3'-Trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-6-carbaldehyde
CID 2847629
8-Methoxy-1',3',3'-trimethylspiro[chromene-2,2'-indoline]-6-carbaldehyde
CID 2881355
6-Tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-8-carbaldehyde
CID 101571630
3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)-4-(trifluoromethoxy)benzaldehyde
CID 140131894
6-(4-Fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indoline]-5'-carbonitrile
CID 164823403
(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone
CID 165164632
(3',3'-Dimethyl-1'-phenylspiro[chromene-2,2'-indole]-6-yl)-(4-fluorophenyl)methanone
CID 165164666
(6',7'-difluoro-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-phenylmethanone
CID 165164680
(6-Tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone
CID 165164688
6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile
CID 165164692
(4-Fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone
CID 165164697
(6,7-Difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone
CID 165164704

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one?
The IUPAC name of 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one (CID 170384952) is 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one.
What is the SMILES notation for 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one?
The canonical SMILES for 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one is CN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C(=O)C(C)(Cl)Cl)ccc1O2.
What is the InChIKey of 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one?
The InChIKey is IBLDIAPJTPKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO2/c1-20(2)16-12-15(23(26,27)28)6-7-17(16)29(4)22(20)10-9-13-11-14(5-8-18(13)31-22)19(30)21(3,24)25/h5-12H,1-4H3.
What are the key properties of 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one?
2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one has a molecular weight of 470.32 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one is sourced from PubChem (CID 170384952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).