2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride

C30H40Cl2N4O6 — CID 70509388

IUPAC2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc(C(=O)OCCN3CCN(C(C)(C)C(N)=O)CC3)cc1)c(C)n2C.Cl.Cl
InChIInChI=1S/C30H38N4O6.2ClH/c1-20-24(25-18-23(38-5)10-11-26(25)32(20)4)19-27(35)40-22-8-6-21(7-9-22)28(36)39-17-16-33-12-14-34(15-13-33)30(2,3)29(31)37;;/h6-11,18H,12-17,19H2,1-5H3,(H2,31,37);2*1H
InChIKeyONSTWEJTOSKUMH-UHFFFAOYSA-N
MW623.58 g/mol
LogP3.53
Rot. Bonds10

About 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride

2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride (PubChem CID 70509388) has the molecular formula C30H40Cl2N4O6 and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride.

Molecular Properties

Compound Name2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride
PubChem CID70509388
Molecular FormulaC30H40Cl2N4O6
Molecular Weight623.58 g/mol
Exact Mass622.23
IUPAC Name2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc(C(=O)OCCN3CCN(C(C)(C)C(N)=O)CC3)cc1)c(C)n2C.Cl.Cl
InChIInChI=1S/C30H38N4O6.2ClH/c1-20-24(25-18-23(38-5)10-11-26(25)32(20)4)19-27(35)40-22-8-6-21(7-9-22)28(36)39-17-16-33-12-14-34(15-13-33)30(2,3)29(31)37;;/h6-11,18H,12-17,19H2,1-5H3,(H2,31,37);2*1H
InChIKeyONSTWEJTOSKUMH-UHFFFAOYSA-N
XLogP3.53
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride with MolForge

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Related Compounds

2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
CID 70509815
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 13136790
2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate
CID 70534963
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 46191710
2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride
CID 46928284
phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate
CID 21449391
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride?
The IUPAC name of 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride (CID 70509388) is 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride.
What is the SMILES notation for 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride?
The canonical SMILES for 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride is COc1ccc2c(c1)c(CC(=O)Oc1ccc(C(=O)OCCN3CCN(C(C)(C)C(N)=O)CC3)cc1)c(C)n2C.Cl.Cl.
What is the InChIKey of 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride?
The InChIKey is ONSTWEJTOSKUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6.2ClH/c1-20-24(25-18-23(38-5)10-11-26(25)32(20)4)19-27(35)40-22-8-6-21(7-9-22)28(36)39-17-16-33-12-14-34(15-13-33)30(2,3)29(31)37;;/h6-11,18H,12-17,19H2,1-5H3,(H2,31,37);2*1H.
What are the key properties of 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride?
2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride has a molecular weight of 623.58 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride is sourced from PubChem (CID 70509388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).