2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid

C20H18N2O3 — CID 175799674

IUPAC2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC(=Cc1ccc2ccn(C)c2c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c1-13(11-14-7-8-15-9-10-22(2)18(15)12-14)19(23)21-17-6-4-3-5-16(17)20(24)25/h3-12H,1-2H3,(H,21,23)(H,24,25)
InChIKeyQHTQBQNMGUKAHT-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.92
Rot. Bonds4

About 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid

2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 175799674) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID175799674
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC(=Cc1ccc2ccn(C)c2c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c1-13(11-14-7-8-15-9-10-22(2)18(15)12-14)19(23)21-17-6-4-3-5-16(17)20(24)25/h3-12H,1-2H3,(H,21,23)(H,24,25)
InChIKeyQHTQBQNMGUKAHT-UHFFFAOYSA-N
XLogP3.92
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146175455
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 71299863
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
CID 67290795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid (CID 175799674) is 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid is CC(=Cc1ccc2ccn(C)c2c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is QHTQBQNMGUKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(11-14-7-8-15-9-10-22(2)18(15)12-14)19(23)21-17-6-4-3-5-16(17)20(24)25/h3-12H,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid?
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 175799674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).