[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol

C21H24Cl2N4O2 — CID 146387857

IUPAC[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol
SMILESCCOc1nc(NCCN2CCc3c([nH]c4ccc(Cl)cc34)C2CO)ccc1Cl
InChIInChI=1S/C21H24Cl2N4O2/c1-2-29-21-16(23)4-6-19(26-21)24-8-10-27-9-7-14-15-11-13(22)3-5-17(15)25-20(14)18(27)12-28/h3-6,11,18,25,28H,2,7-10,12H2,1H3,(H,24,26)
InChIKeyGUQGAZLISKFDIM-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.27
Rot. Bonds7

About [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol

[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol (PubChem CID 146387857) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol.

Molecular Properties

Compound Name[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol
PubChem CID146387857
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol
SMILESCCOc1nc(NCCN2CCc3c([nH]c4ccc(Cl)cc34)C2CO)ccc1Cl
InChIInChI=1S/C21H24Cl2N4O2/c1-2-29-21-16(23)4-6-19(26-21)24-8-10-27-9-7-14-15-11-13(22)3-5-17(15)25-20(14)18(27)12-28/h3-6,11,18,25,28H,2,7-10,12H2,1H3,(H,24,26)
InChIKeyGUQGAZLISKFDIM-UHFFFAOYSA-N
XLogP4.27
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol?
The IUPAC name of [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol (CID 146387857) is [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol.
What is the SMILES notation for [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol?
The canonical SMILES for [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol is CCOc1nc(NCCN2CCc3c([nH]c4ccc(Cl)cc34)C2CO)ccc1Cl.
What is the InChIKey of [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol?
The InChIKey is GUQGAZLISKFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-2-29-21-16(23)4-6-19(26-21)24-8-10-27-9-7-14-15-11-13(22)3-5-17(15)25-20(14)18(27)12-28/h3-6,11,18,25,28H,2,7-10,12H2,1H3,(H,24,26).
What are the key properties of [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol?
[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol has a molecular weight of 435.36 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol is sourced from PubChem (CID 146387857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).