1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid

C17H17NO3 — CID 123448058

IUPAC1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3c2C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO3/c1-11-5-7-12(8-6-11)10-18-14(17(20)21)9-13-3-2-4-15(19)16(13)18/h5-9H,2-4,10H2,1H3,(H,20,21)
InChIKeyOACLTHVSRBEQIY-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid

1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid (PubChem CID 123448058) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
PubChem CID123448058
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3c2C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO3/c1-11-5-7-12(8-6-11)10-18-14(17(20)21)9-13-3-2-4-15(19)16(13)18/h5-9H,2-4,10H2,1H3,(H,20,21)
InChIKeyOACLTHVSRBEQIY-UHFFFAOYSA-N
XLogP3.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
CID 162425690
ethyl 1-[(2,4-dimethylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylate
CID 162425697
4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxopyridine-2-carboxylic acid
CID 114207382
2-hydroxyethyl 1-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylate
CID 139547915
1-methyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 53213216
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 145189628
1-[(4-methylphenyl)methyl]-7,8-dihydro-6H-quinoline-2,5-dione
CID 81109385
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
CID 162425693
1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid
CID 150406846
8-ethyl-1-[(4-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947438
N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid (CID 123448058) is 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)cc3c2C(=O)CCC3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid?
The InChIKey is OACLTHVSRBEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-5-7-12(8-6-11)10-18-14(17(20)21)9-13-3-2-4-15(19)16(13)18/h5-9H,2-4,10H2,1H3,(H,20,21).
What are the key properties of 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid?
1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid is sourced from PubChem (CID 123448058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).