benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate

C20H18N2O4 — CID 175501610

IUPACbenzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate
SMILESO=C(OCc1ccccc1)C1=C2C(=Nc3ccccc32)C(C(O)O)NC1
InChIInChI=1S/C20H18N2O4/c23-19(24)18-17-16(13-8-4-5-9-15(13)22-17)14(10-21-18)20(25)26-11-12-6-2-1-3-7-12/h1-9,18-19,21,23-24H,10-11H2
InChIKeyPPXIEGFDWJXWKA-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.55
Rot. Bonds4

About benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate

benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate (PubChem CID 175501610) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate
PubChem CID175501610
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namebenzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate
SMILESO=C(OCc1ccccc1)C1=C2C(=Nc3ccccc32)C(C(O)O)NC1
InChIInChI=1S/C20H18N2O4/c23-19(24)18-17-16(13-8-4-5-9-15(13)22-17)14(10-21-18)20(25)26-11-12-6-2-1-3-7-12/h1-9,18-19,21,23-24H,10-11H2
InChIKeyPPXIEGFDWJXWKA-UHFFFAOYSA-N
XLogP1.55
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate
CID 141421309
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CID 2853499
benzyl benzoate
CID 2345
CID 174906307
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benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate
CID 58676176
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl acetate
CID 8785
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CID 55327292

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate (CID 175501610) is benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate is O=C(OCc1ccccc1)C1=C2C(=Nc3ccccc32)C(C(O)O)NC1.
What is the InChIKey of benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The InChIKey is PPXIEGFDWJXWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19(24)18-17-16(13-8-4-5-9-15(13)22-17)14(10-21-18)20(25)26-11-12-6-2-1-3-7-12/h1-9,18-19,21,23-24H,10-11H2.
What are the key properties of benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate?
benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 175501610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).