dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate

C21H22N2O4 — CID 71574639

IUPACdimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate
SMILESCCn1c2c(c3ccccc31)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1C2
InChIInChI=1S/C21H22N2O4/c1-5-22-15-9-7-6-8-13(15)14-10-16-19(21(25)27-4)18(20(24)26-3)12(2)23(16)11-17(14)22/h6-9H,5,10-11H2,1-4H3
InChIKeyNDLHJVVFTQBHNE-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.30
Rot. Bonds3

About dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate

dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate (PubChem CID 71574639) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate
PubChem CID71574639
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namedimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate
SMILESCCn1c2c(c3ccccc31)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1C2
InChIInChI=1S/C21H22N2O4/c1-5-22-15-9-7-6-8-13(15)14-10-16-19(21(25)27-4)18(20(24)26-3)12(2)23(16)11-17(14)22/h6-9H,5,10-11H2,1-4H3
InChIKeyNDLHJVVFTQBHNE-UHFFFAOYSA-N
XLogP3.30
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate
CID 71574641
9-ethyl-2,4-dihydro-1H-carbazol-3-one
CID 12026697
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
CID 123397230
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 6-[3-(9-ethylcarbazol-3-yl)-3-oxopropanoyl]pyridine-2-carboxylate
CID 46180205
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
methyl 4-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54679619
methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
CID 175192439

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate (CID 71574639) is dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate is CCn1c2c(c3ccccc31)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1C2.
What is the InChIKey of dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate?
The InChIKey is NDLHJVVFTQBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-5-22-15-9-7-6-8-13(15)14-10-16-19(21(25)27-4)18(20(24)26-3)12(2)23(16)11-17(14)22/h6-9H,5,10-11H2,1-4H3.
What are the key properties of dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate?
dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 71574639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).