2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid

C13H12N2O3 — CID 5370648

IUPAC2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyDUIFVCFSAWHIOD-AATRIKPKSA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds4

About 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 5370648) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid
PubChem CID5370648
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyDUIFVCFSAWHIOD-AATRIKPKSA-N
XLogP1.38
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
Tryptamine
CID 1150
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
Methyltryptamine
CID 6088
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
1H-Indol-3-Ylmethanamine
CID 472107
Indole-3-acetamide
CID 397
3-Indoleacrylic acid
CID 5375048
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid (CID 5370648) is 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is DUIFVCFSAWHIOD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 5370648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).