(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one

C16H17NO — CID 23427115

IUPAC(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
SMILESCC(=O)/C=C/C(C)=C(\C)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO/c1-11(8-9-12(2)18)13(3)15-10-17-16-7-5-4-6-14(15)16/h4-10,17H,1-3H3/b9-8+,13-11+
InChIKeyXYPNIPPMKPLGOZ-VKTMSVCMSA-N
MW239.32 g/mol
LogP4.11
Rot. Bonds3

About (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one

(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one (PubChem CID 23427115) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
PubChem CID23427115
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
SMILESCC(=O)/C=C/C(C)=C(\C)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO/c1-11(8-9-12(2)18)13(3)15-10-17-16-7-5-4-6-14(15)16/h4-10,17H,1-3H3/b9-8+,13-11+
InChIKeyXYPNIPPMKPLGOZ-VKTMSVCMSA-N
XLogP4.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
sodium 1H-indole-3-carboxylate
CID 23698293
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 92957541
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 6371781
N-oxo-1H-indole-3-carboxamide
CID 88522766

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one (CID 23427115) is (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one is CC(=O)/C=C/C(C)=C(\C)c1c[nH]c2ccccc12.
What is the InChIKey of (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one?
The InChIKey is XYPNIPPMKPLGOZ-VKTMSVCMSA-N. The full InChI is InChI=1S/C16H17NO/c1-11(8-9-12(2)18)13(3)15-10-17-16-7-5-4-6-14(15)16/h4-10,17H,1-3H3/b9-8+,13-11+.
What are the key properties of (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one?
(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one has a molecular weight of 239.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one is sourced from PubChem (CID 23427115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).