2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide

C22H24ClN3O3 — CID 162648068

IUPAC2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc(OCCCn2c3c(c4cccc(Cl)c42)CCNC3)cc1)NO
InChIInChI=1S/C22H24ClN3O3/c23-19-4-1-3-18-17-9-10-24-14-20(17)26(22(18)19)11-2-12-29-16-7-5-15(6-8-16)13-21(27)25-28/h1,3-8,24,28H,2,9-14H2,(H,25,27)
InChIKeyLVBRBYYFSGTCAR-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide

2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide (PubChem CID 162648068) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide
PubChem CID162648068
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc(OCCCn2c3c(c4cccc(Cl)c42)CCNC3)cc1)NO
InChIInChI=1S/C22H24ClN3O3/c23-19-4-1-3-18-17-9-10-24-14-20(17)26(22(18)19)11-2-12-29-16-7-5-15(6-8-16)13-21(27)25-28/h1,3-8,24,28H,2,9-14H2,(H,25,27)
InChIKeyLVBRBYYFSGTCAR-UHFFFAOYSA-N
XLogP3.46
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide (CID 162648068) is 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide is O=C(Cc1ccc(OCCCn2c3c(c4cccc(Cl)c42)CCNC3)cc1)NO.
What is the InChIKey of 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide?
The InChIKey is LVBRBYYFSGTCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-19-4-1-3-18-17-9-10-24-14-20(17)26(22(18)19)11-2-12-29-16-7-5-15(6-8-16)13-21(27)25-28/h1,3-8,24,28H,2,9-14H2,(H,25,27).
What are the key properties of 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide?
2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide has a molecular weight of 413.91 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(8-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propoxy]phenyl]-N-hydroxyacetamide is sourced from PubChem (CID 162648068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).