2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid

C19H17NO2 — CID 176958563

IUPAC2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(-c2ccccc2C)[nH]c2c(C)cccc12
InChIInChI=1S/C19H17NO2/c1-11-7-4-5-9-14(11)18-16(13(3)19(21)22)15-10-6-8-12(2)17(15)20-18/h4-10,20H,3H2,1-2H3,(H,21,22)
InChIKeyLJKVMVKPCCXBQP-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.55
Rot. Bonds3

About 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid

2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid (PubChem CID 176958563) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid
PubChem CID176958563
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(-c2ccccc2C)[nH]c2c(C)cccc12
InChIInChI=1S/C19H17NO2/c1-11-7-4-5-9-14(11)18-16(13(3)19(21)22)15-10-6-8-12(2)17(15)20-18/h4-10,20H,3H2,1-2H3,(H,21,22)
InChIKeyLJKVMVKPCCXBQP-UHFFFAOYSA-N
XLogP4.55
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid (CID 176958563) is 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1c(-c2ccccc2C)[nH]c2c(C)cccc12.
What is the InChIKey of 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid?
The InChIKey is LJKVMVKPCCXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-11-7-4-5-9-14(11)18-16(13(3)19(21)22)15-10-6-8-12(2)17(15)20-18/h4-10,20H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid?
2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 176958563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).