ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate

C18H21N5O3 — CID 658919

IUPACethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1
InChIInChI=1S/C18H21N5O3/c1-3-26-18(24)23-8-6-22(7-9-23)17-16-15(19-11-20-17)13-10-12(25-2)4-5-14(13)21-16/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKeyWOJQVRVHNGYOSI-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate

ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate (PubChem CID 658919) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate
PubChem CID658919
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1
InChIInChI=1S/C18H21N5O3/c1-3-26-18(24)23-8-6-22(7-9-23)17-16-15(19-11-20-17)13-10-12(25-2)4-5-14(13)21-16/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKeyWOJQVRVHNGYOSI-UHFFFAOYSA-N
XLogP2.40
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate (CID 658919) is ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1.
What is the InChIKey of ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate?
The InChIKey is WOJQVRVHNGYOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-26-18(24)23-8-6-22(7-9-23)17-16-15(19-11-20-17)13-10-12(25-2)4-5-14(13)21-16/h4-5,10-11,21H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate?
ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 658919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).