(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid

C16H19NO2 — CID 82299974

IUPAC(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C16H19NO2/c1-11(7-3-6-10-15(18)19)16-12(2)17-14-9-5-4-8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3,(H,18,19)/b11-7+
InChIKeyGYGPESQSWVFOGS-YRNVUSSQSA-N
MW257.33 g/mol
LogP4.13
Rot. Bonds5

About (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid

(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid (PubChem CID 82299974) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
PubChem CID82299974
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C16H19NO2/c1-11(7-3-6-10-15(18)19)16-12(2)17-14-9-5-4-8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3,(H,18,19)/b11-7+
InChIKeyGYGPESQSWVFOGS-YRNVUSSQSA-N
XLogP4.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
CID 98017040
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
CID 170645728
CID 170645728

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid?
The IUPAC name of (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid (CID 82299974) is (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid.
What is the SMILES notation for (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid?
The canonical SMILES for (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid is C/C(=C\CCCC(=O)O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid?
The InChIKey is GYGPESQSWVFOGS-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(7-3-6-10-15(18)19)16-12(2)17-14-9-5-4-8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3,(H,18,19)/b11-7+.
What are the key properties of (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid?
(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid is sourced from PubChem (CID 82299974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).