2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid

C17H16N2O2 — CID 115462296

IUPAC2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid
SMILESNc1ccc2c(ccn2Cc2ccccc2CC(=O)O)c1
InChIInChI=1S/C17H16N2O2/c18-15-5-6-16-13(9-15)7-8-19(16)11-14-4-2-1-3-12(14)10-17(20)21/h1-9H,10-11,18H2,(H,20,21)
InChIKeySHSSLKPMNBNPRM-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid

2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid (PubChem CID 115462296) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid
PubChem CID115462296
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid
SMILESNc1ccc2c(ccn2Cc2ccccc2CC(=O)O)c1
InChIInChI=1S/C17H16N2O2/c18-15-5-6-16-13(9-15)7-8-19(16)11-14-4-2-1-3-12(14)10-17(20)21/h1-9H,10-11,18H2,(H,20,21)
InChIKeySHSSLKPMNBNPRM-UHFFFAOYSA-N
XLogP2.90
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylindol-5-yl)acetic acid
CID 71441824
2-(5-aminoindol-1-yl)-N-benzylacetamide
CID 43342948
2-[2-[(5-amino-2-oxo-1-pyridinyl)methyl]phenyl]acetic acid
CID 115462291
2-[2-(indol-1-ylmethyl)phenyl]acetohydrazide
CID 115465575
1-(4-phenylbutyl)indol-5-amine
CID 114333583
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
2-(5-aminoindol-1-yl)ethanol
CID 43165354
2-(5-aminoindol-1-yl)-N,N-dimethylacetamide
CID 43165387
1-[(2-fluorophenyl)methyl]indol-6-amine
CID 43308904
1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
CID 63748946
1-[(3-iodophenyl)methyl]indol-5-amine
CID 156881409
1-(2-phenylsulfanylethyl)indol-5-amine
CID 79222647

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid (CID 115462296) is 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid is Nc1ccc2c(ccn2Cc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid?
The InChIKey is SHSSLKPMNBNPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-15-5-6-16-13(9-15)7-8-19(16)11-14-4-2-1-3-12(14)10-17(20)21/h1-9H,10-11,18H2,(H,20,21).
What are the key properties of 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid?
2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115462296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).