2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine

C22H26ClN3O — CID 46906385

IUPAC2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
SMILESCC(C)Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2CCN)c1
InChIInChI=1S/C22H26ClN3O/c1-14(2)27-17-5-3-4-15(12-17)22-21-18(8-10-26(22)11-9-24)19-13-16(23)6-7-20(19)25-21/h3-7,12-14,22,25H,8-11,24H2,1-2H3
InChIKeyMSLQGLFYYFSOHT-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.51
Rot. Bonds5

About 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine

2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine (PubChem CID 46906385) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
PubChem CID46906385
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
SMILESCC(C)Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2CCN)c1
InChIInChI=1S/C22H26ClN3O/c1-14(2)27-17-5-3-4-15(12-17)22-21-18(8-10-26(22)11-9-24)19-13-16(23)6-7-20(19)25-21/h3-7,12-14,22,25H,8-11,24H2,1-2H3
InChIKeyMSLQGLFYYFSOHT-UHFFFAOYSA-N
XLogP4.51
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The IUPAC name of 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine (CID 46906385) is 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine.
What is the SMILES notation for 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The canonical SMILES for 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine is CC(C)Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2CCN)c1.
What is the InChIKey of 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The InChIKey is MSLQGLFYYFSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14(2)27-17-5-3-4-15(12-17)22-21-18(8-10-26(22)11-9-24)19-13-16(23)6-7-20(19)25-21/h3-7,12-14,22,25H,8-11,24H2,1-2H3.
What are the key properties of 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine has a molecular weight of 383.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine is sourced from PubChem (CID 46906385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).