methyl 3-amino-4-(1H-indol-3-yl)benzoate

C16H14N2O2 — CID 175425319

IUPACmethyl 3-amino-4-(1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)10-6-7-11(14(17)8-10)13-9-18-15-5-3-2-4-12(13)15/h2-9,18H,17H2,1H3
InChIKeyVHMNNRGSLLQMPW-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.20
Rot. Bonds2

About methyl 3-amino-4-(1H-indol-3-yl)benzoate

methyl 3-amino-4-(1H-indol-3-yl)benzoate (PubChem CID 175425319) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-amino-4-(1H-indol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(1H-indol-3-yl)benzoate
PubChem CID175425319
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namemethyl 3-amino-4-(1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)10-6-7-11(14(17)8-10)13-9-18-15-5-3-2-4-12(13)15/h2-9,18H,17H2,1H3
InChIKeyVHMNNRGSLLQMPW-UHFFFAOYSA-N
XLogP3.20
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
2-(1H-indol-3-yl)aniline
CID 25210227
3-(1H-indol-3-yl)-4-methoxybenzoic acid
CID 82039782
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(1H-indol-3-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(1H-indol-3-yl)benzoate (CID 175425319) is methyl 3-amino-4-(1H-indol-3-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(1H-indol-3-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(1H-indol-3-yl)benzoate is COC(=O)c1ccc(-c2c[nH]c3ccccc23)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(1H-indol-3-yl)benzoate?
The InChIKey is VHMNNRGSLLQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-16(19)10-6-7-11(14(17)8-10)13-9-18-15-5-3-2-4-12(13)15/h2-9,18H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(1H-indol-3-yl)benzoate?
methyl 3-amino-4-(1H-indol-3-yl)benzoate has a molecular weight of 266.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(1H-indol-3-yl)benzoate is sourced from PubChem (CID 175425319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).