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

C23H22N2O4 — CID 141421309

IUPACbenzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(CC1N=C(C(=O)OCc2ccccc2)C=C2C1=Nc1ccccc12)OC
InChIInChI=1S/C23H22N2O4/c1-27-21(28-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(24-19)23(26)29-14-15-8-4-3-5-9-15/h3-12,19,21H,13-14H2,1-2H3
InChIKeyXDXOYFWDIUBBNM-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.73
Rot. Bonds7

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

benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 141421309) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID141421309
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namebenzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(CC1N=C(C(=O)OCc2ccccc2)C=C2C1=Nc1ccccc12)OC
InChIInChI=1S/C23H22N2O4/c1-27-21(28-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(24-19)23(26)29-14-15-8-4-3-5-9-15/h3-12,19,21H,13-14H2,1-2H3
InChIKeyXDXOYFWDIUBBNM-UHFFFAOYSA-N
XLogP3.73
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-(dihydroxymethyl)-2,3-dihydro-1H-pyrido[3,4-b]indole-4-carboxylate
CID 175501610
benzyl acetate
CID 8785
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate
CID 135032720
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate (CID 141421309) is benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate is COC(CC1N=C(C(=O)OCc2ccccc2)C=C2C1=Nc1ccccc12)OC.
What is the InChIKey of benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XDXOYFWDIUBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-27-21(28-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(24-19)23(26)29-14-15-8-4-3-5-9-15/h3-12,19,21H,13-14H2,1-2H3.
What are the key properties of benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate?
benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2,2-dimethoxyethyl)-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141421309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).