(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one

C37H42N2O — CID 59869602

IUPAC(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
SMILESCCCCN1/C(=C2/C(=O)/C(=C3/N(CCCC)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C37H42N2O/c1-7-9-23-38-29-21-15-13-19-27(29)36(3,4)34(38)31-25-17-11-12-18-26(25)32(33(31)40)35-37(5,6)28-20-14-16-22-30(28)39(35)24-10-8-2/h11-22H,7-10,23-24H2,1-6H3/b34-31+,35-32+
InChIKeyGVOCUHCUSKKODL-UTMVNRITSA-N
MW530.76 g/mol
LogP8.89
Rot. Bonds6

About (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one

(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one (PubChem CID 59869602) has the molecular formula C37H42N2O and a molecular weight of 530.76 g/mol. Its IUPAC name is (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
PubChem CID59869602
Molecular FormulaC37H42N2O
Molecular Weight530.76 g/mol
Exact Mass530.33
IUPAC Name(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
SMILESCCCCN1/C(=C2/C(=O)/C(=C3/N(CCCC)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C37H42N2O/c1-7-9-23-38-29-21-15-13-19-27(29)36(3,4)34(38)31-25-17-11-12-18-26(25)32(33(31)40)35-37(5,6)28-20-14-16-22-30(28)39(35)24-10-8-2/h11-22H,7-10,23-24H2,1-6H3/b34-31+,35-32+
InChIKeyGVOCUHCUSKKODL-UTMVNRITSA-N
XLogP8.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 58.89
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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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one?
The IUPAC name of (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one (CID 59869602) is (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one?
The canonical SMILES for (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one is CCCCN1/C(=C2/C(=O)/C(=C3/N(CCCC)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21.
What is the InChIKey of (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one?
The InChIKey is GVOCUHCUSKKODL-UTMVNRITSA-N. The full InChI is InChI=1S/C37H42N2O/c1-7-9-23-38-29-21-15-13-19-27(29)36(3,4)34(38)31-25-17-11-12-18-26(25)32(33(31)40)35-37(5,6)28-20-14-16-22-30(28)39(35)24-10-8-2/h11-22H,7-10,23-24H2,1-6H3/b34-31+,35-32+.
What are the key properties of (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one?
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one has a molecular weight of 530.76 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one is sourced from PubChem (CID 59869602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).