4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid

C17H17NO3 — CID 43736148

IUPAC4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCc2c(O)cccc21
InChIInChI=1S/C17H17NO3/c1-10-9-11(17(20)21)5-7-14(10)18-15-8-6-13-12(15)3-2-4-16(13)19/h2-5,7,9,15,18-19H,6,8H2,1H3,(H,20,21)
InChIKeyHUORYIHWWYAFQU-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.50
Rot. Bonds3

About 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid

4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid (PubChem CID 43736148) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid
PubChem CID43736148
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCc2c(O)cccc21
InChIInChI=1S/C17H17NO3/c1-10-9-11(17(20)21)5-7-14(10)18-15-8-6-13-12(15)3-2-4-16(13)19/h2-5,7,9,15,18-19H,6,8H2,1H3,(H,20,21)
InChIKeyHUORYIHWWYAFQU-UHFFFAOYSA-N
XLogP3.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methylanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637031
3-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-methylbenzamide
CID 43694186
1-(4-chloro-2-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43716642
3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050
3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 55161131
1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43742368
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
1-[(5-methylpyrimidin-2-yl)amino]-2,3-dihydro-1H-inden-4-ol
CID 133403593
1-(2-bromo-5-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 107633285
1-(2-chloro-5-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 107527595
4-fluoro-N-(2-methyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 83065489
1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid (CID 43736148) is 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC1CCc2c(O)cccc21.
What is the InChIKey of 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid?
The InChIKey is HUORYIHWWYAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-9-11(17(20)21)5-7-14(10)18-15-8-6-13-12(15)3-2-4-16(13)19/h2-5,7,9,15,18-19H,6,8H2,1H3,(H,20,21).
What are the key properties of 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid?
4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 43736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).