1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one

C30H33NO2 — CID 162355667

IUPAC1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C=C3C(=O)C4(C)CCC3C4(C)C)ccc1O2
InChIInChI=1S/C30H33NO2/c1-27(2)22-14-15-29(27,5)26(32)21(22)18-19-11-12-25-20(17-19)13-16-30(33-25)28(3,4)23-9-7-8-10-24(23)31(30)6/h7-13,16-18,22H,14-15H2,1-6H3
InChIKeyWXWPSUFBAQGGPC-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.62
Rot. Bonds1

About 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 162355667) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID162355667
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C=C3C(=O)C4(C)CCC3C4(C)C)ccc1O2
InChIInChI=1S/C30H33NO2/c1-27(2)22-14-15-29(27,5)26(32)21(22)18-19-11-12-25-20(17-19)13-16-30(33-25)28(3,4)23-9-7-8-10-24(23)31(30)6/h7-13,16-18,22H,14-15H2,1-6H3
InChIKeyWXWPSUFBAQGGPC-UHFFFAOYSA-N
XLogP6.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 162355667) is 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one is CN1c2ccccc2C(C)(C)C12C=Cc1cc(C=C3C(=O)C4(C)CCC3C4(C)C)ccc1O2.
What is the InChIKey of 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is WXWPSUFBAQGGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c1-27(2)22-14-15-29(27,5)26(32)21(22)18-19-11-12-25-20(17-19)13-16-30(33-25)28(3,4)23-9-7-8-10-24(23)31(30)6/h7-13,16-18,22H,14-15H2,1-6H3.
What are the key properties of 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 439.60 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 162355667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).