3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione

C21H20ClN3O2 — CID 20914425

IUPAC3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
SMILESCCCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c1c1cc(C)ccc1n2C
InChIInChI=1S/C21H20ClN3O2/c1-4-10-24-18-16-11-13(2)8-9-17(16)23(3)19(18)20(26)25(21(24)27)15-7-5-6-14(22)12-15/h5-9,11-12H,4,10H2,1-3H3
InChIKeyICNSKEAJCXZEDV-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.02
Rot. Bonds3

About 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione

3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914425) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914425
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
SMILESCCCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c1c1cc(C)ccc1n2C
InChIInChI=1S/C21H20ClN3O2/c1-4-10-24-18-16-11-13(2)8-9-17(16)23(3)19(18)20(26)25(21(24)27)15-7-5-6-14(22)12-15/h5-9,11-12H,4,10H2,1-3H3
InChIKeyICNSKEAJCXZEDV-UHFFFAOYSA-N
XLogP4.02
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione (CID 20914425) is 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione is CCCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c1c1cc(C)ccc1n2C.
What is the InChIKey of 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ICNSKEAJCXZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-4-10-24-18-16-11-13(2)8-9-17(16)23(3)19(18)20(26)25(21(24)27)15-7-5-6-14(22)12-15/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione?
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 381.86 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).