4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid

C18H18N2O3 — CID 110452215

IUPAC4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C18H18N2O3/c1-12(21)20-9-8-15-10-16(6-7-17(15)20)19-11-13-2-4-14(5-3-13)18(22)23/h2-7,10,19H,8-9,11H2,1H3,(H,22,23)
InChIKeyYWNCCRDVCKESPO-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.91
Rot. Bonds4

About 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid

4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid (PubChem CID 110452215) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
PubChem CID110452215
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
SMILESCC(=O)N1CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C18H18N2O3/c1-12(21)20-9-8-15-10-16(6-7-17(15)20)19-11-13-2-4-14(5-3-13)18(22)23/h2-7,10,19H,8-9,11H2,1H3,(H,22,23)
InChIKeyYWNCCRDVCKESPO-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
1-[5-[(3-fluorophenyl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 43230566
1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 67223454
1-[6-[(4-imidazol-1-ylphenyl)methylamino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 75385310
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
1-[5-[2-(4-chlorophenyl)ethylamino]-2,3-dihydroindol-1-yl]ethanone
CID 110452236
1-[5-[(1-ethenylpyrazol-4-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 106935907
1-[5-[(3-methyltriazol-4-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 115682421
1-[5-(2-methylbutylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684598
1-[5-(2,3-dihydroxypropylamino)-2,3-dihydroindol-1-yl]ethanone
CID 168593573
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-4-(hydroxymethyl)benzamide
CID 155952648
1-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 168580151

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid (CID 110452215) is 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid is CC(=O)N1CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid?
The InChIKey is YWNCCRDVCKESPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(21)20-9-8-15-10-16(6-7-17(15)20)19-11-13-2-4-14(5-3-13)18(22)23/h2-7,10,19H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid?
4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 110452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).