(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate

C18H18N2O3 — CID 67779856

IUPAC(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate
SMILESCOc1cccc2c(OC(=O)c3cc(C)cc(C)c3N)c[nH]c12
InChIInChI=1S/C18H18N2O3/c1-10-7-11(2)16(19)13(8-10)18(21)23-15-9-20-17-12(15)5-4-6-14(17)22-3/h4-9,20H,19H2,1-3H3
InChIKeyJWARAEWEPDSELN-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.59
Rot. Bonds3

About (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate

(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate (PubChem CID 67779856) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate.

Molecular Properties

Compound Name(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate
PubChem CID67779856
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate
SMILESCOc1cccc2c(OC(=O)c3cc(C)cc(C)c3N)c[nH]c12
InChIInChI=1S/C18H18N2O3/c1-10-7-11(2)16(19)13(8-10)18(21)23-15-9-20-17-12(15)5-4-6-14(17)22-3/h4-9,20H,19H2,1-3H3
InChIKeyJWARAEWEPDSELN-UHFFFAOYSA-N
XLogP3.59
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
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 (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate?
The IUPAC name of (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate (CID 67779856) is (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate.
What is the SMILES notation for (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate?
The canonical SMILES for (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate is COc1cccc2c(OC(=O)c3cc(C)cc(C)c3N)c[nH]c12.
What is the InChIKey of (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate?
The InChIKey is JWARAEWEPDSELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-10-7-11(2)16(19)13(8-10)18(21)23-15-9-20-17-12(15)5-4-6-14(17)22-3/h4-9,20H,19H2,1-3H3.
What are the key properties of (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate?
(7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate has a molecular weight of 310.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1H-indol-3-yl) 2-amino-3,5-dimethylbenzoate is sourced from PubChem (CID 67779856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).