methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

C23H21N3O4 — CID 69097001

IUPACmethyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOc1ccc2c(C(O)c3cccc(C(=O)OC)n3)c(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C23H21N3O4/c1-3-30-15-9-10-16-19(12-15)26-21(14-6-5-11-24-13-14)20(16)22(27)17-7-4-8-18(25-17)23(28)29-2/h4-13,22,26-27H,3H2,1-2H3
InChIKeyJJXIDHSGBZETID-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.89
Rot. Bonds6

About methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (PubChem CID 69097001) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
PubChem CID69097001
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOc1ccc2c(C(O)c3cccc(C(=O)OC)n3)c(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C23H21N3O4/c1-3-30-15-9-10-16-19(12-15)26-21(14-6-5-11-24-13-14)20(16)22(27)17-7-4-8-18(25-17)23(28)29-2/h4-13,22,26-27H,3H2,1-2H3
InChIKeyJJXIDHSGBZETID-UHFFFAOYSA-N
XLogP3.89
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (CID 69097001) is methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is CCOc1ccc2c(C(O)c3cccc(C(=O)OC)n3)c(-c3cccnc3)[nH]c2c1.
What is the InChIKey of methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The InChIKey is JJXIDHSGBZETID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-30-15-9-10-16-19(12-15)26-21(14-6-5-11-24-13-14)20(16)22(27)17-7-4-8-18(25-17)23(28)29-2/h4-13,22,26-27H,3H2,1-2H3.
What are the key properties of methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-ethoxy-2-pyridin-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 69097001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).