benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate

C25H21N2O4- — CID 141404371

IUPACbenzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cc(C2c3[nH]c4ccccc4c3CCN2[O-])ccc1O
InChIInChI=1S/C25H21N2O4/c28-22-11-10-17(14-20(22)25(29)31-15-16-6-2-1-3-7-16)24-23-19(12-13-27(24)30)18-8-4-5-9-21(18)26-23/h1-11,14,24,26,28H,12-13,15H2/q-1
InChIKeyBHVPJTUYPFFILV-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.68
Rot. Bonds4

About benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate

benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate (PubChem CID 141404371) has the molecular formula C25H21N2O4- and a molecular weight of 413.45 g/mol. Its IUPAC name is benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
PubChem CID141404371
Molecular FormulaC25H21N2O4-
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Namebenzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cc(C2c3[nH]c4ccccc4c3CCN2[O-])ccc1O
InChIInChI=1S/C25H21N2O4/c28-22-11-10-17(14-20(22)25(29)31-15-16-6-2-1-3-7-16)24-23-19(12-13-27(24)30)18-8-4-5-9-21(18)26-23/h1-11,14,24,26,28H,12-13,15H2/q-1
InChIKeyBHVPJTUYPFFILV-UHFFFAOYSA-N
XLogP4.68
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53306459
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
benzyl 1-[[[(1S)-2-cyclopentyloxy-2-oxo-1-phenylethyl]amino]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67052642
methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?
The IUPAC name of benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate (CID 141404371) is benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate.
What is the SMILES notation for benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?
The canonical SMILES for benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate is O=C(OCc1ccccc1)c1cc(C2c3[nH]c4ccccc4c3CCN2[O-])ccc1O.
What is the InChIKey of benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?
The InChIKey is BHVPJTUYPFFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O4/c28-22-11-10-17(14-20(22)25(29)31-15-16-6-2-1-3-7-16)24-23-19(12-13-27(24)30)18-8-4-5-9-21(18)26-23/h1-11,14,24,26,28H,12-13,15H2/q-1.
What are the key properties of benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?
benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate has a molecular weight of 413.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate is sourced from PubChem (CID 141404371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).