2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one

C20H27ClN4O3 — CID 76528719

IUPAC2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one
SMILESCC1(C)CN(C(=O)CC2NC(=O)CC(N3CCOCC3)N2)c2cccc(Cl)c21
InChIInChI=1S/C20H27ClN4O3/c1-20(2)12-25(14-5-3-4-13(21)19(14)20)18(27)10-15-22-16(11-17(26)23-15)24-6-8-28-9-7-24/h3-5,15-16,22H,6-12H2,1-2H3,(H,23,26)
InChIKeyZTBFAXQMKPWIAT-UHFFFAOYSA-N
MW406.91 g/mol
LogP1.45
Rot. Bonds3

About 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one

2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one (PubChem CID 76528719) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one
PubChem CID76528719
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one
SMILESCC1(C)CN(C(=O)CC2NC(=O)CC(N3CCOCC3)N2)c2cccc(Cl)c21
InChIInChI=1S/C20H27ClN4O3/c1-20(2)12-25(14-5-3-4-13(21)19(14)20)18(27)10-15-22-16(11-17(26)23-15)24-6-8-28-9-7-24/h3-5,15-16,22H,6-12H2,1-2H3,(H,23,26)
InChIKeyZTBFAXQMKPWIAT-UHFFFAOYSA-N
XLogP1.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one?
The IUPAC name of 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one (CID 76528719) is 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one?
The canonical SMILES for 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one is CC1(C)CN(C(=O)CC2NC(=O)CC(N3CCOCC3)N2)c2cccc(Cl)c21.
What is the InChIKey of 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one?
The InChIKey is ZTBFAXQMKPWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-20(2)12-25(14-5-3-4-13(21)19(14)20)18(27)10-15-22-16(11-17(26)23-15)24-6-8-28-9-7-24/h3-5,15-16,22H,6-12H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one?
2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one has a molecular weight of 406.91 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one is sourced from PubChem (CID 76528719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).