ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate

C21H18N2O4 — CID 135201763

IUPACethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C21H18N2O4/c1-2-25-21(24)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,22H,2,10-11H2,1H3/t16-/m1/s1
InChIKeyXSDKATNSXRZPLG-MRXNPFEDSA-N
MW362.39 g/mol
LogP3.22
Rot. Bonds3

About ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate

ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 135201763) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID135201763
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C21H18N2O4/c1-2-25-21(24)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,22H,2,10-11H2,1H3/t16-/m1/s1
InChIKeyXSDKATNSXRZPLG-MRXNPFEDSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 3-(1,3-benzodioxole-5-carbonyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640451
ethyl 1-methyl-4,5-dihydro-3H-pyrido[4,3-b]indole-3-carboxylate
CID 137276983
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate
CID 10294405
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate
CID 10277859
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
CID 10180975
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate (CID 135201763) is ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)=N1.
What is the InChIKey of ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XSDKATNSXRZPLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-25-21(24)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,22H,2,10-11H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate?
ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 135201763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).