benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C21H22N2O3 — CID 13375570

IUPACbenzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1CCO
InChIInChI=1S/C21H22N2O3/c24-11-10-16-12-18-17-8-4-5-9-19(17)22-20(18)13-23(16)21(25)26-14-15-6-2-1-3-7-15/h1-9,16,22,24H,10-14H2/t16-/m0/s1
InChIKeyDVAZFVNDTJZPJY-INIZCTEOSA-N
MW350.42 g/mol
LogP3.61
Rot. Bonds4

About benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 13375570) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID13375570
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1CCO
InChIInChI=1S/C21H22N2O3/c24-11-10-16-12-18-17-8-4-5-9-19(17)22-20(18)13-23(16)21(25)26-14-15-6-2-1-3-7-15/h1-9,16,22,24H,10-14H2/t16-/m0/s1
InChIKeyDVAZFVNDTJZPJY-INIZCTEOSA-N
XLogP3.61
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.61
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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Related Compounds

(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13375551
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid
CID 88678040
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67092903

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 13375570) is benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1CCO.
What is the InChIKey of benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is DVAZFVNDTJZPJY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-11-10-16-12-18-17-8-4-5-9-19(17)22-20(18)13-23(16)21(25)26-14-15-6-2-1-3-7-15/h1-9,16,22,24H,10-14H2/t16-/m0/s1.
What are the key properties of benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 13375570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).