1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride

C26H28ClN3O3 — CID 68657398

IUPAC1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCCOCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.Cl
InChIInChI=1S/C26H27N3O3.ClH/c1-2-31-18-29-24-10-12-27-16-23(24)22-9-8-20(14-25(22)29)28-13-11-21(15-26(28)30)32-17-19-6-4-3-5-7-19;/h3-9,11,13-15,27H,2,10,12,16-18H2,1H3;1H
InChIKeyVYSLSQRDFFMPHT-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.43
Rot. Bonds7

About 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride

1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (PubChem CID 68657398) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
PubChem CID68657398
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCCOCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.Cl
InChIInChI=1S/C26H27N3O3.ClH/c1-2-31-18-29-24-10-12-27-16-23(24)22-9-8-20(14-25(22)29)28-13-11-21(15-26(28)30)32-17-19-6-4-3-5-7-19;/h3-9,11,13-15,27H,2,10,12,16-18H2,1H3;1H
InChIKeyVYSLSQRDFFMPHT-UHFFFAOYSA-N
XLogP4.43
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The IUPAC name of 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (CID 68657398) is 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The canonical SMILES for 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is CCOCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.Cl.
What is the InChIKey of 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The InChIKey is VYSLSQRDFFMPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.ClH/c1-2-31-18-29-24-10-12-27-16-23(24)22-9-8-20(14-25(22)29)28-13-11-21(15-26(28)30)32-17-19-6-4-3-5-7-19;/h3-9,11,13-15,27H,2,10,12,16-18H2,1H3;1H.
What are the key properties of 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride has a molecular weight of 465.98 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is sourced from PubChem (CID 68657398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).