(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid

C14H13NO3 — CID 19610387

IUPAC(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
SMILESCO/C(=C\C=C\c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H13NO3/c1-18-13(14(16)17)8-4-6-11-9-10-5-2-3-7-12(10)15-11/h2-9,15H,1H3,(H,16,17)/b6-4+,13-8-
InChIKeyRHYKMHXMTPZPLU-GVVZRPPFSA-N
MW243.26 g/mol
LogP2.80
Rot. Bonds4

About (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid

(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid (PubChem CID 19610387) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
PubChem CID19610387
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
SMILESCO/C(=C\C=C\c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H13NO3/c1-18-13(14(16)17)8-4-6-11-9-10-5-2-3-7-12(10)15-11/h2-9,15H,1H3,(H,16,17)/b6-4+,13-8-
InChIKeyRHYKMHXMTPZPLU-GVVZRPPFSA-N
XLogP2.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-5-(5-methoxy-1H-indol-2-yl)penta-2,4-dienoate
CID 54063713
methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate
CID 10806018
2-(4-methoxypenta-1,4-dienyl)-1H-indole
CID 142763611
methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
CID 23544871
5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid
CID 54419962
3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
CID 73474273
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethane;[(E)-3-(1H-indol-2-yl)prop-2-enyl] acetate
CID 143581966
ethane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indole
CID 143581960
5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide
CID 91591990
2-methyl-1H-indole;oxalic acid
CID 161360574
[(Z)-1-[(2Z)-2-ethylidenehydrazinyl]-2-(1H-indol-2-yl)ethenyl] acetate
CID 134921355

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid (CID 19610387) is (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid is CO/C(=C\C=C\c1cc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid?
The InChIKey is RHYKMHXMTPZPLU-GVVZRPPFSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-13(14(16)17)8-4-6-11-9-10-5-2-3-7-12(10)15-11/h2-9,15H,1H3,(H,16,17)/b6-4+,13-8-.
What are the key properties of (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid?
(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid is sourced from PubChem (CID 19610387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).