1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

C21H25N3O — CID 154638273

IUPAC1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESOC(CNCc1ccccc1)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C21H25N3O/c25-17(13-22-12-16-6-2-1-3-7-16)14-24-11-10-19-18-8-4-5-9-20(18)23-21(19)15-24/h1-9,17,22-23,25H,10-15H2
InChIKeyQIJKLWKFFPKVDG-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.68
Rot. Bonds6

About 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (PubChem CID 154638273) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
PubChem CID154638273
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESOC(CNCc1ccccc1)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C21H25N3O/c25-17(13-22-12-16-6-2-1-3-7-16)14-24-11-10-19-18-8-4-5-9-20(18)23-21(19)15-24/h1-9,17,22-23,25H,10-15H2
InChIKeyQIJKLWKFFPKVDG-UHFFFAOYSA-N
XLogP2.68
TPSA51.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.68
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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Related Compounds

2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
N-phenylmethoxy-8-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)octanamide
CID 86591429
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
1-(4-benzhydrylpiperazin-1-yl)-3-(benzylamino)propan-2-ol
CID 3072697
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 135331056
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
(2R)-1-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155944929
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol
CID 124702475
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (CID 154638273) is 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is OC(CNCc1ccccc1)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The InChIKey is QIJKLWKFFPKVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-17(13-22-12-16-6-2-1-3-7-16)14-24-11-10-19-18-8-4-5-9-20(18)23-21(19)15-24/h1-9,17,22-23,25H,10-15H2.
What are the key properties of 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol has a molecular weight of 335.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is sourced from PubChem (CID 154638273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).