3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

C19H21N3O2 — CID 936087

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12
InChIInChI=1S/C19H21N3O2/c1-24-14-7-8-15-16(11-14)21-18-17(15)20-12-22(19(18)23)10-9-13-5-3-2-4-6-13/h5,7-8,11-12,21H,2-4,6,9-10H2,1H3
InChIKeyPKSATKVQCBNLJS-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.78
Rot. Bonds4

About 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 936087) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID936087
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12
InChIInChI=1S/C19H21N3O2/c1-24-14-7-8-15-16(11-14)21-18-17(15)20-12-22(19(18)23)10-9-13-5-3-2-4-6-13/h5,7-8,11-12,21H,2-4,6,9-10H2,1H3
InChIKeyPKSATKVQCBNLJS-UHFFFAOYSA-N
XLogP3.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 936087) is 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PKSATKVQCBNLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-24-14-7-8-15-16(11-14)21-18-17(15)20-12-22(19(18)23)10-9-13-5-3-2-4-6-13/h5,7-8,11-12,21H,2-4,6,9-10H2,1H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 323.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 936087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).