(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one

C20H27NO — CID 138453847

IUPAC(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
SMILESCCCCCn1cc(C(=O)/C=C/CC(C)C)c2ccccc21
InChIInChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+
InChIKeyBAJBHTBLUNRXDY-UKTHLTGXSA-N
MW297.44 g/mol
LogP5.62
Rot. Bonds8

About (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one

(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one (PubChem CID 138453847) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
PubChem CID138453847
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
SMILESCCCCCn1cc(C(=O)/C=C/CC(C)C)c2ccccc21
InChIInChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+
InChIKeyBAJBHTBLUNRXDY-UKTHLTGXSA-N
XLogP5.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid
CID 54387012
2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
CID 54338032
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
ethane;3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557581
(1-decylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857208
(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432430
(4-ethoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 45267043

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one?
The IUPAC name of (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one (CID 138453847) is (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one?
The canonical SMILES for (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one is CCCCCn1cc(C(=O)/C=C/CC(C)C)c2ccccc21.
What is the InChIKey of (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one?
The InChIKey is BAJBHTBLUNRXDY-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+.
What are the key properties of (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one?
(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one has a molecular weight of 297.44 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one is sourced from PubChem (CID 138453847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).