(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

C32H32N2O2 — CID 153489099

IUPAC(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
SMILESCC12CCCC/C(=C3/C(=O)C(C4=C5Nc6ccccc6C5(C)CCCC4)=C3O)C1=Nc1ccccc12
InChIInChI=1S/C32H32N2O2/c1-31-17-9-7-11-19(29(31)33-23-15-5-3-13-21(23)31)25-27(35)26(28(25)36)20-12-8-10-18-32(2)22-14-4-6-16-24(22)34-30(20)32/h3-6,13-16,33,35H,7-12,17-18H2,1-2H3/b26-20-
InChIKeyMHCKQXRWZYNEDN-QOMWVZHYSA-N
MW476.62 g/mol
LogP7.51
Rot. Bonds1

About (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

(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 (PubChem CID 153489099) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153489099
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name(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
SMILESCC12CCCC/C(=C3/C(=O)C(C4=C5Nc6ccccc6C5(C)CCCC4)=C3O)C1=Nc1ccccc12
InChIInChI=1S/C32H32N2O2/c1-31-17-9-7-11-19(29(31)33-23-15-5-3-13-21(23)31)25-27(35)26(28(25)36)20-12-8-10-18-32(2)22-14-4-6-16-24(22)34-30(20)32/h3-6,13-16,33,35H,7-12,17-18H2,1-2H3/b26-20-
InChIKeyMHCKQXRWZYNEDN-QOMWVZHYSA-N
XLogP7.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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'}

Analyze (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 with MolForge

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Related Compounds

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
(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one
CID 154595261
6a,12a-dimethyl-6H-indolo[3,2-b]carbazol-12-one
CID 100947542
(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
(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one
CID 125489436
(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene
CID 139142362
spiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclohexane]-2-one
CID 57173865
3-methyl-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 102208917
ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate
CID 164680790
4a-(methylsulfanylmethyl)-1,2,3,4-tetrahydrocarbazole
CID 10443910
spiro[1H-indole-3,3'-piperidine]-2-one;hydrochloride
CID 23500737
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CCCC/C(=C3/C(=O)C(C4=C5Nc6ccccc6C5(C)CCCC4)=C3O)C1=Nc1ccccc12.
What is the InChIKey of (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?
The InChIKey is MHCKQXRWZYNEDN-QOMWVZHYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-31-17-9-7-11-19(29(31)33-23-15-5-3-13-21(23)31)25-27(35)26(28(25)36)20-12-8-10-18-32(2)22-14-4-6-16-24(22)34-30(20)32/h3-6,13-16,33,35H,7-12,17-18H2,1-2H3/b26-20-.
What are the key properties of (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?
(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 has a molecular weight of 476.62 g/mol, XLogP of 7.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153489099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).