[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate

C30H38ClN3O5 — CID 88624384

IUPAC[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)(C)CN3CCN(CCCO)CC3)c2c1
InChIInChI=1S/C30H38ClN3O5/c1-20-26(24-18-23(38-4)10-11-25(24)32-20)27(29(37)39-28(36)21-6-8-22(31)9-7-21)30(2,3)19-34-15-13-33(14-16-34)12-5-17-35/h6-11,18,27,32,35H,5,12-17,19H2,1-4H3
InChIKeyKHWHVZPFNQJPLB-UHFFFAOYSA-N
MW556.10 g/mol
LogP4.63
Rot. Bonds10

About [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate

[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate (PubChem CID 88624384) has the molecular formula C30H38ClN3O5 and a molecular weight of 556.10 g/mol. Its IUPAC name is [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
PubChem CID88624384
Molecular FormulaC30H38ClN3O5
Molecular Weight556.10 g/mol
Exact Mass555.25
IUPAC Name[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)(C)CN3CCN(CCCO)CC3)c2c1
InChIInChI=1S/C30H38ClN3O5/c1-20-26(24-18-23(38-4)10-11-25(24)32-20)27(29(37)39-28(36)21-6-8-22(31)9-7-21)30(2,3)19-34-15-13-33(14-16-34)12-5-17-35/h6-11,18,27,32,35H,5,12-17,19H2,1-4H3
InChIKeyKHWHVZPFNQJPLB-UHFFFAOYSA-N
XLogP4.63
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.10
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate
CID 88624768
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 70409714
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 10054128
1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 84582403
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-[3-(3-methylsulfanylpropyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 54084084
[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 134701383
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
2-[2-[4-(2-methyl-2-nitrososulfanylpropyl)piperazin-1-yl]ethoxy]ethyl 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CID 87990988
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
2-bromo-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 69315136
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82279305
4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]morpholine
CID 19438809

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate?
The IUPAC name of [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate (CID 88624384) is [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate?
The canonical SMILES for [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate is COc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)(C)CN3CCN(CCCO)CC3)c2c1.
What is the InChIKey of [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate?
The InChIKey is KHWHVZPFNQJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5/c1-20-26(24-18-23(38-4)10-11-25(24)32-20)27(29(37)39-28(36)21-6-8-22(31)9-7-21)30(2,3)19-34-15-13-33(14-16-34)12-5-17-35/h6-11,18,27,32,35H,5,12-17,19H2,1-4H3.
What are the key properties of [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate?
[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate has a molecular weight of 556.10 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate is sourced from PubChem (CID 88624384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).