(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone

C20H17ClN4O2 — CID 169197232

IUPAC(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESC#Cc1ccc2c3c([nH]c2c1Cl)CCN(C(=O)c1ncc(OC)cn1)C3C
InChIInChI=1S/C20H17ClN4O2/c1-4-12-5-6-14-16-11(2)25(8-7-15(16)24-18(14)17(12)21)20(26)19-22-9-13(27-3)10-23-19/h1,5-6,9-11,24H,7-8H2,2-3H3
InChIKeyTXFXLFXBVSPBMS-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.36
Rot. Bonds2

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

(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197232) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197232
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESC#Cc1ccc2c3c([nH]c2c1Cl)CCN(C(=O)c1ncc(OC)cn1)C3C
InChIInChI=1S/C20H17ClN4O2/c1-4-12-5-6-14-16-11(2)25(8-7-15(16)24-18(14)17(12)21)20(26)19-22-9-13(27-3)10-23-19/h1,5-6,9-11,24H,7-8H2,2-3H3
InChIKeyTXFXLFXBVSPBMS-UHFFFAOYSA-N
XLogP3.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (CID 169197232) is (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is C#Cc1ccc2c3c([nH]c2c1Cl)CCN(C(=O)c1ncc(OC)cn1)C3C.
What is the InChIKey of (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is TXFXLFXBVSPBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-4-12-5-6-14-16-11(2)25(8-7-15(16)24-18(14)17(12)21)20(26)19-22-9-13(27-3)10-23-19/h1,5-6,9-11,24H,7-8H2,2-3H3.
What are the key properties of (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 380.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).