ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate

C13H11N3O2 — CID 175816766

IUPACethyl 9H-pyrimido[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c3ncncc3c12
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)8-4-3-5-10-11(8)9-6-14-7-15-12(9)16-10/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQELRMGRQPJQUDW-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.29
Rot. Bonds2

About ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate

ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate (PubChem CID 175816766) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9H-pyrimido[4,5-b]indole-5-carboxylate
PubChem CID175816766
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Nameethyl 9H-pyrimido[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c3ncncc3c12
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)8-4-3-5-10-11(8)9-6-14-7-15-12(9)16-10/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQELRMGRQPJQUDW-UHFFFAOYSA-N
XLogP2.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-phenyl-9H-pyrido[2,3-b]indole-5-carboxylate
CID 11652603
ethyl 9H-pyrido[2,3-b]indole-8-carboxylate
CID 135002978
pyridin-3-yl 9H-pyrido[2,3-b]indole-5-carboxylate
CID 11644959
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 2-oxo-1H-1,8-naphthyridine-4-carboxylate
CID 76849396
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl dibenzoselenophene-1-carboxylate
CID 86218892
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
ethyl dibenzofuran-1-carboxylate
CID 11858911
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2,3-difluorobenzoate
CID 2761174

Frequently Asked Questions

What is the IUPAC name of ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate (CID 175816766) is ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate is CCOC(=O)c1cccc2[nH]c3ncncc3c12.
What is the InChIKey of ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate?
The InChIKey is QELRMGRQPJQUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-18-13(17)8-4-3-5-10-11(8)9-6-14-7-15-12(9)16-10/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate?
ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9H-pyrimido[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 175816766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).