methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate

C16H15N3O2 — CID 134330512

IUPACmethyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc3[nH]c(CN)cc3c2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-5-12(8-18-9-13)10-2-3-15-11(4-10)6-14(7-17)19-15/h2-6,8-9,19H,7,17H2,1H3
InChIKeyXTGYVYMRBBJGBC-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.48
Rot. Bonds3

About methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate

methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate (PubChem CID 134330512) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate
PubChem CID134330512
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc3[nH]c(CN)cc3c2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-5-12(8-18-9-13)10-2-3-15-11(4-10)6-14(7-17)19-15/h2-6,8-9,19H,7,17H2,1H3
InChIKeyXTGYVYMRBBJGBC-UHFFFAOYSA-N
XLogP2.48
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate (CID 134330512) is methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc3[nH]c(CN)cc3c2)c1.
What is the InChIKey of methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate?
The InChIKey is XTGYVYMRBBJGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)13-5-12(8-18-9-13)10-2-3-15-11(4-10)6-14(7-17)19-15/h2-6,8-9,19H,7,17H2,1H3.
What are the key properties of methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate?
methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134330512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).