3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride

C20H24ClN3O — CID 46906287

IUPAC3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCN(CCN)C3c1cccc(O)c1.Cl
InChIInChI=1S/C20H23N3O.ClH/c1-13-5-6-18-17(11-13)16-7-9-23(10-8-21)20(19(16)22-18)14-3-2-4-15(24)12-14;/h2-6,11-12,20,22,24H,7-10,21H2,1H3;1H
InChIKeyILZIULCMOOXKIH-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride

3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride (PubChem CID 46906287) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
PubChem CID46906287
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCN(CCN)C3c1cccc(O)c1.Cl
InChIInChI=1S/C20H23N3O.ClH/c1-13-5-6-18-17(11-13)16-7-9-23(10-8-21)20(19(16)22-18)14-3-2-4-15(24)12-14;/h2-6,11-12,20,22,24H,7-10,21H2,1H3;1H
InChIKeyILZIULCMOOXKIH-UHFFFAOYSA-N
XLogP3.51
TPSA65.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.51
H-Bond Donors ≤ 53
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 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The IUPAC name of 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride (CID 46906287) is 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The canonical SMILES for 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride is Cc1ccc2[nH]c3c(c2c1)CCN(CCN)C3c1cccc(O)c1.Cl.
What is the InChIKey of 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The InChIKey is ILZIULCMOOXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.ClH/c1-13-5-6-18-17(11-13)16-7-9-23(10-8-21)20(19(16)22-18)14-3-2-4-15(24)12-14;/h2-6,11-12,20,22,24H,7-10,21H2,1H3;1H.
What are the key properties of 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride has a molecular weight of 357.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride is sourced from PubChem (CID 46906287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).