2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

C30H34ClN5O — CID 68761911

IUPAC2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)N(C)CC(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O/c1-21(2)34(3)20-27(23-9-11-24(31)12-10-23)30(37)36-17-15-35(16-18-36)28-25-13-14-32-29(25)33-19-26(28)22-7-5-4-6-8-22/h4-14,19,21,27H,15-18,20H2,1-3H3,(H,32,33)
InChIKeyJQKLAFQMMBBYSY-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.66
Rot. Bonds7

About 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 68761911) has the molecular formula C30H34ClN5O and a molecular weight of 516.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID68761911
Molecular FormulaC30H34ClN5O
Molecular Weight516.09 g/mol
Exact Mass515.25
IUPAC Name2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)N(C)CC(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O/c1-21(2)34(3)20-27(23-9-11-24(31)12-10-23)30(37)36-17-15-35(16-18-36)28-25-13-14-32-29(25)33-19-26(28)22-7-5-4-6-8-22/h4-14,19,21,27H,15-18,20H2,1-3H3,(H,32,33)
InChIKeyJQKLAFQMMBBYSY-UHFFFAOYSA-N
XLogP5.66
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (CID 68761911) is 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is CC(C)N(C)CC(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is JQKLAFQMMBBYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O/c1-21(2)34(3)20-27(23-9-11-24(31)12-10-23)30(37)36-17-15-35(16-18-36)28-25-13-14-32-29(25)33-19-26(28)22-7-5-4-6-8-22/h4-14,19,21,27H,15-18,20H2,1-3H3,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 516.09 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 68761911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).