3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C21H23NO3 — CID 66798463

IUPAC3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1ccccc1C(=O)N(C(C)C)C1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-13(2)22(20(23)17-7-5-4-6-14(17)3)19-11-10-15-8-9-16(21(24)25)12-18(15)19/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,25)
InChIKeyYKMUXKRCTUSGHN-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.23
Rot. Bonds4

About 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 66798463) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID66798463
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1ccccc1C(=O)N(C(C)C)C1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-13(2)22(20(23)17-7-5-4-6-14(17)3)19-11-10-15-8-9-16(21(24)25)12-18(15)19/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,25)
InChIKeyYKMUXKRCTUSGHN-UHFFFAOYSA-N
XLogP4.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-(4-Carboxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 777054
2-Cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 783733
2,3-Dihydro-2-(1-methylethyl)-1,3-dioxo-1H-isoindole-5-carboxylic acid
CID 734424
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
(13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 44385179
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-methylbenzoic acid
CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997
2-[4-[[Butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 162646206
2-[4-[[Benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[Butyl-(2-phenylacetyl)amino]methyl]phenyl]benzoic acid
CID 162666345

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 66798463) is 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1ccccc1C(=O)N(C(C)C)C1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is YKMUXKRCTUSGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)22(20(23)17-7-5-4-6-14(17)3)19-11-10-15-8-9-16(21(24)25)12-18(15)19/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 66798463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).