(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane

C21H24Cl2N4O3 — CID 169197260

IUPAC(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane
SMILESCC.CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1
InChIInChI=1S/C19H18Cl2N4O3.C2H6/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26;1-2/h2-3,8-10,24,26H,4-7H2,1H3;1-2H3
InChIKeyQKQWPPDISAWEDD-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.42
Rot. Bonds4

About (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane

(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane (PubChem CID 169197260) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane.

Molecular Properties

Compound Name(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane
PubChem CID169197260
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane
SMILESCC.CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1
InChIInChI=1S/C19H18Cl2N4O3.C2H6/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26;1-2/h2-3,8-10,24,26H,4-7H2,1H3;1-2H3
InChIKeyQKQWPPDISAWEDD-UHFFFAOYSA-N
XLogP4.42
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
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-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane?
The IUPAC name of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane (CID 169197260) is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane.
What is the SMILES notation for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane?
The canonical SMILES for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane is CC.CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1.
What is the InChIKey of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane?
The InChIKey is QKQWPPDISAWEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3.C2H6/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26;1-2/h2-3,8-10,24,26H,4-7H2,1H3;1-2H3.
What are the key properties of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane?
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane has a molecular weight of 451.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane is sourced from PubChem (CID 169197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).