3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one

C32H32N2O2 — CID 59863366

IUPAC3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
SMILESCC(C1=Nc2ccccc2C12CCCC2)=C1C(=O)C(C(C)=C2Nc3ccccc3C23CCCC3)=C1O
InChIInChI=1S/C32H32N2O2/c1-19(29-31(15-7-8-16-31)21-11-3-5-13-23(21)33-29)25-27(35)26(28(25)36)20(2)30-32(17-9-10-18-32)22-12-4-6-14-24(22)34-30/h3-6,11-14,33,35H,7-10,15-18H2,1-2H3
InChIKeyIILRXIDJUJQFEP-UHFFFAOYSA-N
MW476.62 g/mol
LogP7.51
Rot. Bonds2

About 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one

3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one (PubChem CID 59863366) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
PubChem CID59863366
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
SMILESCC(C1=Nc2ccccc2C12CCCC2)=C1C(=O)C(C(C)=C2Nc3ccccc3C23CCCC3)=C1O
InChIInChI=1S/C32H32N2O2/c1-19(29-31(15-7-8-16-31)21-11-3-5-13-23(21)33-29)25-27(35)26(28(25)36)20(2)30-32(17-9-10-18-32)22-12-4-6-14-24(22)34-30/h3-6,11-14,33,35H,7-10,15-18H2,1-2H3
InChIKeyIILRXIDJUJQFEP-UHFFFAOYSA-N
XLogP7.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[1-(3,3-dimethyl-5-trimethylsilylindol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-5-trimethylsilyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 171737232
4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 59863378
4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 91245452
3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole
CID 159155314
4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 157498750
(4Z)-2-(10a-methyl-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-yl)-4-(10a-methyl-7,8,9,10-tetrahydrocyclohepta[b]indol-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 153489099
molecular hydrogen;spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 145209538
spiro[1H-indole-3,3'-piperidine]-2-one;hydrochloride
CID 23500737
N-phenylspiro[indole-3,4'-piperidine]-2-carboxamide
CID 90932003
spiro[1H-indole-3,1'-cyclopropane]-2-one;hydrochloride
CID 141126988
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 177492950

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one (CID 59863366) is 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one is CC(C1=Nc2ccccc2C12CCCC2)=C1C(=O)C(C(C)=C2Nc3ccccc3C23CCCC3)=C1O.
What is the InChIKey of 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one?
The InChIKey is IILRXIDJUJQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-19(29-31(15-7-8-16-31)21-11-3-5-13-23(21)33-29)25-27(35)26(28(25)36)20(2)30-32(17-9-10-18-32)22-12-4-6-14-24(22)34-30/h3-6,11-14,33,35H,7-10,15-18H2,1-2H3.
What are the key properties of 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one?
3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one has a molecular weight of 476.62 g/mol, XLogP of 7.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one is sourced from PubChem (CID 59863366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).