3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one

C27H33Cl2N3O — CID 18669055

IUPAC3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(C)(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3
InChIKeyPONFEEVYOJAPRZ-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.28
Rot. Bonds5

About 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one

3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 18669055) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one
PubChem CID18669055
Molecular FormulaC27H33Cl2N3O
Molecular Weight486.49 g/mol
Exact Mass485.20
IUPAC Name3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(C)(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3
InChIKeyPONFEEVYOJAPRZ-UHFFFAOYSA-N
XLogP6.28
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Org27569
CID 44828492
1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{3-[5-Chloro-2-(4-Chlorophenyl)-1-Methyl-1H-Indol-3-yl]-1-Oxopropyl}-4-(Phenylmethyl)-4-Piperidinol
CID 10098209
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 18669091
1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44334127
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
1-(4-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801082
(E)-N-(4-chlorophenyl)-2-(2-(4-chlorophenyl)-1-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-3-ylidene)-N-methylacetamide
CID 10528491
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-(4-cyclopropylmethyl-piperazin-1-yl)-propan-1-one
CID 44333607

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one (CID 18669055) is 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(C)(C)C)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one?
The InChIKey is PONFEEVYOJAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3.
What are the key properties of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one?
3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 486.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18669055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).