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

C22H28ClN3O — CID 46906291

IUPAC3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCN(CCCCN)C3c1cccc(O)c1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-15-7-8-20-19(13-15)18-9-12-25(11-3-2-10-23)22(21(18)24-20)16-5-4-6-17(26)14-16;/h4-8,13-14,22,24,26H,2-3,9-12,23H2,1H3;1H
InChIKeyWEBKXJQYYGVMJI-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.29
Rot. Bonds5

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

3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride (PubChem CID 46906291) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
PubChem CID46906291
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCN(CCCCN)C3c1cccc(O)c1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-15-7-8-20-19(13-15)18-9-12-25(11-3-2-10-23)22(21(18)24-20)16-5-4-6-17(26)14-16;/h4-8,13-14,22,24,26H,2-3,9-12,23H2,1H3;1H
InChIKeyWEBKXJQYYGVMJI-UHFFFAOYSA-N
XLogP4.29
TPSA65.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The IUPAC name of 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride (CID 46906291) is 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The canonical SMILES for 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride is Cc1ccc2[nH]c3c(c2c1)CCN(CCCCN)C3c1cccc(O)c1.Cl.
What is the InChIKey of 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
The InChIKey is WEBKXJQYYGVMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-15-7-8-20-19(13-15)18-9-12-25(11-3-2-10-23)22(21(18)24-20)16-5-4-6-17(26)14-16;/h4-8,13-14,22,24,26H,2-3,9-12,23H2,1H3;1H.
What are the key properties of 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride?
3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminobutyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol;hydrochloride is sourced from PubChem (CID 46906291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).