(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid

C13H13NO2 — CID 116866126

IUPAC(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESC/C(=C\c1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO2/c1-8(13(15)16)7-11-9(2)14-12-6-4-3-5-10(11)12/h3-7,14H,1-2H3,(H,15,16)/b8-7+
InChIKeyRAJUABLMLKZZKU-BQYQJAHWSA-N
MW215.25 g/mol
LogP2.96
Rot. Bonds2

About (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid

(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 116866126) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID116866126
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESC/C(=C\c1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO2/c1-8(13(15)16)7-11-9(2)14-12-6-4-3-5-10(11)12/h3-7,14H,1-2H3,(H,15,16)/b8-7+
InChIKeyRAJUABLMLKZZKU-BQYQJAHWSA-N
XLogP2.96
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.96
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

(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
CID 10376801
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
N-[(2-methyl-1H-indol-3-yl)methylidene]prop-2-enamide
CID 175538541
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 841501
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
9H-carbazole;carbonic acid
CID 67577328

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid (CID 116866126) is (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid is C/C(=C\c1c(C)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is RAJUABLMLKZZKU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8(13(15)16)7-11-9(2)14-12-6-4-3-5-10(11)12/h3-7,14H,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 116866126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).