(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid

C16H19NO3 — CID 82278744

IUPAC(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
SMILESCOc1cccc2c(/C(=C/C(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C16H19NO3/c1-10(2)12(8-15(18)19)13-9-17(3)16-11(13)6-5-7-14(16)20-4/h5-10H,1-4H3,(H,18,19)/b12-8+
InChIKeyJMKHTLIEQKWEAM-XYOKQWHBSA-N
MW273.33 g/mol
LogP3.31
Rot. Bonds4

About (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid

(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid (PubChem CID 82278744) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
PubChem CID82278744
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
SMILESCOc1cccc2c(/C(=C/C(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C16H19NO3/c1-10(2)12(8-15(18)19)13-9-17(3)16-11(13)6-5-7-14(16)20-4/h5-10H,1-4H3,(H,18,19)/b12-8+
InChIKeyJMKHTLIEQKWEAM-XYOKQWHBSA-N
XLogP3.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
CID 82666025
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
CID 82666117
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
(7-methoxy-1-methylindol-3-yl)-piperazin-1-ylmethanone
CID 95432983
(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
CID 82302738
7-methoxy-1-methyl-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 143502442
1-(7-methoxy-1-methylindol-3-yl)-N-methylethanamine
CID 83860032
1-(7-methoxy-1-methylindol-3-yl)-N-methylmethanamine
CID 22139134
(Z)-3-(2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 115024567
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid
CID 82279046
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid (CID 82278744) is (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid is COc1cccc2c(/C(=C/C(=O)O)C(C)C)cn(C)c12.
What is the InChIKey of (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid?
The InChIKey is JMKHTLIEQKWEAM-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)12(8-15(18)19)13-9-17(3)16-11(13)6-5-7-14(16)20-4/h5-10H,1-4H3,(H,18,19)/b12-8+.
What are the key properties of (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid?
(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 82278744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).