8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine

C18H19ClN4 — CID 946243

IUPAC8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1
InChIInChI=1S/C18H19ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2,(H,20,21,22)
InChIKeyGOMKTHCSHKYYOR-UHFFFAOYSA-N
MW326.83 g/mol
LogP5.07
Rot. Bonds4

About 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine

8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 946243) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID946243
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1
InChIInChI=1S/C18H19ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2,(H,20,21,22)
InChIKeyGOMKTHCSHKYYOR-UHFFFAOYSA-N
XLogP5.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine (CID 946243) is 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine is Clc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1.
What is the InChIKey of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is GOMKTHCSHKYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2,(H,20,21,22).
What are the key properties of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine?
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 326.83 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 946243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).