2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one

C43H54N2O — CID 58700813

IUPAC2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
SMILESCCCCCN1C(=CC=CC=C2CCC(=CC=CC=C3N(CCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C43H54N2O/c1-7-9-19-31-44-37-25-15-13-23-35(37)42(3,4)39(44)27-17-11-21-33-29-30-34(41(33)46)22-12-18-28-40-43(5,6)36-24-14-16-26-38(36)45(40)32-20-10-8-2/h11-18,21-28H,7-10,19-20,29-32H2,1-6H3
InChIKeyXEXNDQYHMUUXFJ-UHFFFAOYSA-N
MW614.92 g/mol
LogP11.06
Rot. Bonds12

About 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one

2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one (PubChem CID 58700813) has the molecular formula C43H54N2O and a molecular weight of 614.92 g/mol. Its IUPAC name is 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
PubChem CID58700813
Molecular FormulaC43H54N2O
Molecular Weight614.92 g/mol
Exact Mass614.42
IUPAC Name2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
SMILESCCCCCN1C(=CC=CC=C2CCC(=CC=CC=C3N(CCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C43H54N2O/c1-7-9-19-31-44-37-25-15-13-23-35(37)42(3,4)39(44)27-17-11-21-33-29-30-34(41(33)46)22-12-18-28-40-43(5,6)36-24-14-16-26-38(36)45(40)32-20-10-8-2/h11-18,21-28H,7-10,19-20,29-32H2,1-6H3
InChIKeyXEXNDQYHMUUXFJ-UHFFFAOYSA-N
XLogP11.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 511.06
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 91099936
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one (CID 58700813) is 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one is CCCCCN1C(=CC=CC=C2CCC(=CC=CC=C3N(CCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one?
The InChIKey is XEXNDQYHMUUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N2O/c1-7-9-19-31-44-37-25-15-13-23-35(37)42(3,4)39(44)27-17-11-21-33-29-30-34(41(33)46)22-12-18-28-40-43(5,6)36-24-14-16-26-38(36)45(40)32-20-10-8-2/h11-18,21-28H,7-10,19-20,29-32H2,1-6H3.
What are the key properties of 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one?
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one has a molecular weight of 614.92 g/mol, XLogP of 11.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one is sourced from PubChem (CID 58700813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).