[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C19H18Cl2N4O3 — CID 170170541

IUPAC[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OC)cn1
InChIInChI=1S/C19H18Cl2N4O3/c1-27-9-14-15-11-3-4-12(20)16(21)17(11)24-13(15)5-6-25(14)19(26)18-22-7-10(28-2)8-23-18/h3-4,7-8,14,24H,5-6,9H2,1-2H3
InChIKeyRTRQFVPGEZWSRJ-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.66
Rot. Bonds4

About [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 170170541) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID170170541
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OC)cn1
InChIInChI=1S/C19H18Cl2N4O3/c1-27-9-14-15-11-3-4-12(20)16(21)17(11)24-13(15)5-6-25(14)19(26)18-22-7-10(28-2)8-23-18/h3-4,7-8,14,24H,5-6,9H2,1-2H3
InChIKeyRTRQFVPGEZWSRJ-UHFFFAOYSA-N
XLogP3.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 170170541) is [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OC)cn1.
What is the InChIKey of [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is RTRQFVPGEZWSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-27-9-14-15-11-3-4-12(20)16(21)17(11)24-13(15)5-6-25(14)19(26)18-22-7-10(28-2)8-23-18/h3-4,7-8,14,24H,5-6,9H2,1-2H3.
What are the key properties of [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 421.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 170170541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).