3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one

C16H17N3O — CID 658585

IUPAC3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1
InChIInChI=1S/C16H17N3O/c20-16-15-14(12-8-4-5-9-13(12)18-15)17-10-19(16)11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2
InChIKeyKKOVVSSAMCXBED-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.38
Rot. Bonds1

About 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one

3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 658585) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID658585
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1
InChIInChI=1S/C16H17N3O/c20-16-15-14(12-8-4-5-9-13(12)18-15)17-10-19(16)11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2
InChIKeyKKOVVSSAMCXBED-UHFFFAOYSA-N
XLogP3.38
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one (CID 658585) is 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KKOVVSSAMCXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16-15-14(12-8-4-5-9-13(12)18-15)17-10-19(16)11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2.
What are the key properties of 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one?
3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 267.33 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 658585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).