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

C31H39ClN4O6S — CID 87990988

IUPAC2-[2-[4-(2-methyl-2-nitrososulfanylpropyl)piperazin-1-yl]ethoxy]ethyl 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OCCOCCN3CCN(CC(C)(C)SN=O)CC3)c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H39ClN4O6S/c1-21-24(28-25(33-21)9-10-26(40-4)29(28)30(38)22-5-7-23(32)8-6-22)19-27(37)42-18-17-41-16-15-35-11-13-36(14-12-35)20-31(2,3)43-34-39/h5-10,33H,11-20H2,1-4H3
InChIKeyWQJDNBLXEPTKCE-UHFFFAOYSA-N
MW631.20 g/mol
LogP5.28
Rot. Bonds15

About 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

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 (PubChem CID 87990988) has the molecular formula C31H39ClN4O6S and a molecular weight of 631.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[4-(2-methyl-2-nitrososulfanylpropyl)piperazin-1-yl]ethoxy]ethyl 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
PubChem CID87990988
Molecular FormulaC31H39ClN4O6S
Molecular Weight631.20 g/mol
Exact Mass630.23
IUPAC Name2-[2-[4-(2-methyl-2-nitrososulfanylpropyl)piperazin-1-yl]ethoxy]ethyl 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OCCOCCN3CCN(CC(C)(C)SN=O)CC3)c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H39ClN4O6S/c1-21-24(28-25(33-21)9-10-26(40-4)29(28)30(38)22-5-7-23(32)8-6-22)19-27(37)42-18-17-41-16-15-35-11-13-36(14-12-35)20-31(2,3)43-34-39/h5-10,33H,11-20H2,1-4H3
InChIKeyWQJDNBLXEPTKCE-UHFFFAOYSA-N
XLogP5.28
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.20
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CID 69149695
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
CID 19919980
1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine
CID 57024482
[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)-3,3-dimethylbutanoyl] 4-chlorobenzoate
CID 88624384
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
(4-chlorophenyl)-[4-[5-[4-[(2-methyltetrazol-5-yl)methyl]piperazin-1-yl]pentoxy]phenyl]methanone
CID 24996200
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24995255
3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate
CID 22081112
methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 46216285
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 71571421
2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
CID 110180794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]c(C)c(CC(=O)OCCOCCN3CCN(CC(C)(C)SN=O)CC3)c2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is WQJDNBLXEPTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O6S/c1-21-24(28-25(33-21)9-10-26(40-4)29(28)30(38)22-5-7-23(32)8-6-22)19-27(37)42-18-17-41-16-15-35-11-13-36(14-12-35)20-31(2,3)43-34-39/h5-10,33H,11-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 631.20 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87990988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).