[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate

C31H40ClN3O5 — CID 88624768

IUPAC[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)CN3CCN(CCCCCO)CC3)c2c1
InChIInChI=1S/C31H40ClN3O5/c1-21(20-35-16-14-34(15-17-35)13-5-4-6-18-36)28(31(38)40-30(37)23-7-9-24(32)10-8-23)29-22(2)33-27-12-11-25(39-3)19-26(27)29/h7-12,19,21,28,33,36H,4-6,13-18,20H2,1-3H3
InChIKeyBMQDJKFTRFUIAC-UHFFFAOYSA-N
MW570.13 g/mol
LogP5.02
Rot. Bonds12

About [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate

[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate (PubChem CID 88624768) has the molecular formula C31H40ClN3O5 and a molecular weight of 570.13 g/mol. Its IUPAC name is [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate
PubChem CID88624768
Molecular FormulaC31H40ClN3O5
Molecular Weight570.13 g/mol
Exact Mass569.27
IUPAC Name[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)CN3CCN(CCCCCO)CC3)c2c1
InChIInChI=1S/C31H40ClN3O5/c1-21(20-35-16-14-34(15-17-35)13-5-4-6-18-36)28(31(38)40-30(37)23-7-9-24(32)10-8-23)29-22(2)33-27-12-11-25(39-3)19-26(27)29/h7-12,19,21,28,33,36H,4-6,13-18,20H2,1-3H3
InChIKeyBMQDJKFTRFUIAC-UHFFFAOYSA-N
XLogP5.02
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
CID 88624384
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-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82279305
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
3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-(2-methyl-1H-indol-3-yl)propan-1-one
CID 11611112
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
S-[2-[5-[2-(4-chlorophenyl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,2,4-oxadiazol-3-yl]ethyl] ethanethioate
CID 54159437
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944
[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
CID 118666898

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate?
The IUPAC name of [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate (CID 88624768) is [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate?
The canonical SMILES for [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate is COc1ccc2[nH]c(C)c(C(C(=O)OC(=O)c3ccc(Cl)cc3)C(C)CN3CCN(CCCCCO)CC3)c2c1.
What is the InChIKey of [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate?
The InChIKey is BMQDJKFTRFUIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O5/c1-21(20-35-16-14-34(15-17-35)13-5-4-6-18-36)28(31(38)40-30(37)23-7-9-24(32)10-8-23)29-22(2)33-27-12-11-25(39-3)19-26(27)29/h7-12,19,21,28,33,36H,4-6,13-18,20H2,1-3H3.
What are the key properties of [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate?
[4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate has a molecular weight of 570.13 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-hydroxypentyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoyl] 4-chlorobenzoate is sourced from PubChem (CID 88624768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).