2-(1H-indol-3-ylmethyl)prop-2-enoic acid

C12H11NO2 — CID 10081533

IUPAC2-(1H-indol-3-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15)
InChIKeyIUWCGRQSIYXPMR-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.35
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)prop-2-enoic acid

2-(1H-indol-3-ylmethyl)prop-2-enoic acid (PubChem CID 10081533) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)prop-2-enoic acid
PubChem CID10081533
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-(1H-indol-3-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15)
InChIKeyIUWCGRQSIYXPMR-UHFFFAOYSA-N
XLogP2.35
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 87710053
CID 87710053
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
2-(1H-indol-3-ylmethyl)prop-2-enenitrile
CID 101351903
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
N-but-2-ynyl-2-(1H-indol-3-yl)acetamide;ethane
CID 143542035
aminothiourea;2-(1H-indol-3-yl)acetic acid
CID 87278638

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(1H-indol-3-ylmethyl)prop-2-enoic acid (CID 10081533) is 2-(1H-indol-3-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)prop-2-enoic acid is C=C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)prop-2-enoic acid?
The InChIKey is IUWCGRQSIYXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15).
What are the key properties of 2-(1H-indol-3-ylmethyl)prop-2-enoic acid?
2-(1H-indol-3-ylmethyl)prop-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10081533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).