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

C19H17NO2 — CID 170873291

IUPAC(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
SMILESC/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H17NO2/c1-13(19(21)22)12-16-15-10-6-7-11-17(15)20(2)18(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,21,22)/b13-12+
InChIKeyYBAMOHRJEPJFNP-OUKQBFOZSA-N
MW291.35 g/mol
LogP4.33
Rot. Bonds3

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

(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid (PubChem CID 170873291) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
PubChem CID170873291
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
SMILESC/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H17NO2/c1-13(19(21)22)12-16-15-10-6-7-11-17(15)20(2)18(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,21,22)/b13-12+
InChIKeyYBAMOHRJEPJFNP-OUKQBFOZSA-N
XLogP4.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
2-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]guanidine
CID 22314271
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
CID 170873356
N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]cyclopropanecarboxamide
CID 8892980
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352
1-methyl-2,3-diphenylindole
CID 11426096
1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 174681099
2-methyl-1,3-diphenylisoindole
CID 3710956
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74544478

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid (CID 170873291) is (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid is C/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid?
The InChIKey is YBAMOHRJEPJFNP-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13(19(21)22)12-16-15-10-6-7-11-17(15)20(2)18(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,21,22)/b13-12+.
What are the key properties of (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid?
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 170873291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).