(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

C21H26N2O — CID 44669416

IUPAC(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCN(C)/C=C1\CC/C(=C/C=C2\N(C)c3ccccc3C2(C)C)C1=O
InChIInChI=1S/C21H26N2O/c1-21(2)17-8-6-7-9-18(17)23(5)19(21)13-12-15-10-11-16(20(15)24)14-22(3)4/h6-9,12-14H,10-11H2,1-5H3/b15-12-,16-14+,19-13-
InChIKeyBUUCESFHCDLULK-QLJDRZGOSA-N
MW322.45 g/mol
LogP4.03
Rot. Bonds2

About (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 44669416) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
PubChem CID44669416
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCN(C)/C=C1\CC/C(=C/C=C2\N(C)c3ccccc3C2(C)C)C1=O
InChIInChI=1S/C21H26N2O/c1-21(2)17-8-6-7-9-18(17)23(5)19(21)13-12-15-10-11-16(20(15)24)14-22(3)4/h6-9,12-14H,10-11H2,1-5H3/b15-12-,16-14+,19-13-
InChIKeyBUUCESFHCDLULK-QLJDRZGOSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 59171319
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59189315
2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
CID 123492892
10-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101250838
10-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101199233
dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The IUPAC name of (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (CID 44669416) is (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is CN(C)/C=C1\CC/C(=C/C=C2\N(C)c3ccccc3C2(C)C)C1=O.
What is the InChIKey of (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The InChIKey is BUUCESFHCDLULK-QLJDRZGOSA-N. The full InChI is InChI=1S/C21H26N2O/c1-21(2)17-8-6-7-9-18(17)23(5)19(21)13-12-15-10-11-16(20(15)24)14-22(3)4/h6-9,12-14H,10-11H2,1-5H3/b15-12-,16-14+,19-13-.
What are the key properties of (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 322.45 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 44669416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).