4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

C32H30Cl2N6O3 — CID 123488819

About 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 123488819) has the molecular formula C32H30Cl2N6O3 and a molecular weight of 617.54 g/mol. Its IUPAC name is 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• PubChem CID: 123488819
• Molecular Formula: C32H30Cl2N6O3
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.18
• IUPAC Name: 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1cc(C#N)ccc1C1=NC(C2CNc3cc(Cl)ccc32)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C32H30Cl2N6O3/c1-18(2)43-27-13-19(15-35)3-9-24(27)31-38-29(25-16-37-26-14-22(34)8-10-23(25)26)30(20-4-6-21(33)7-5-20)40(31)32(42)39-12-11-36-28(41)17-39/h3-10,13-14,18,25,29-30,37H,11-12,16-17H2,1-2H3,(H,36,41)
• InChIKey: UISDMBDSJVHWGV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 110.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The IUPAC name of 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (CID 123488819) is 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

What is the SMILES notation for 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The canonical SMILES for 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=NC(C2CNc3cc(Cl)ccc32)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The InChIKey is UISDMBDSJVHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N6O3/c1-18(2)43-27-13-19(15-35)3-9-24(27)31-38-29(25-16-37-26-14-22(34)8-10-23(25)26)30(20-4-6-21(33)7-5-20)40(31)32(42)39-12-11-36-28(41)17-39/h3-10,13-14,18,25,29-30,37H,11-12,16-17H2,1-2H3,(H,36,41).

What are the key properties of 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 617.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).