2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid

C17H18N2O4 — CID 160725758

IUPAC2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N)c1.O=C(O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C9H9NO2.C8H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-5-2-3-6(8(10)11)7(9)4-5/h1-4,8,10H,5H2,(H,11,12);2-4H,9H2,1H3,(H,10,11)/t8-;/m0./s1
InChIKeyRTRNBYKOVGETFR-QRPNPIFTSA-N
MW314.34 g/mol
LogP2.38
Rot. Bonds2

About 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid

2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid (PubChem CID 160725758) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid
PubChem CID160725758
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N)c1.O=C(O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C9H9NO2.C8H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-5-2-3-6(8(10)11)7(9)4-5/h1-4,8,10H,5H2,(H,11,12);2-4H,9H2,1H3,(H,10,11)/t8-;/m0./s1
InChIKeyRTRNBYKOVGETFR-QRPNPIFTSA-N
XLogP2.38
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid?
The IUPAC name of 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid (CID 160725758) is 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid is Cc1ccc(C(=O)O)c(N)c1.O=C(O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid?
The InChIKey is RTRNBYKOVGETFR-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9NO2.C8H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-5-2-3-6(8(10)11)7(9)4-5/h1-4,8,10H,5H2,(H,11,12);2-4H,9H2,1H3,(H,10,11)/t8-;/m0./s1.
What are the key properties of 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid?
2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 160725758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).