butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate

C27H25Cl2N3O5S — CID 90701568

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(ccn2C(=O)Nc2ccccc2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H25Cl2N3O5S/c1-2-3-13-37-26(33)18-32(38(35,36)24-16-20(28)15-21(29)17-24)23-9-10-25-19(14-23)11-12-31(25)27(34)30-22-7-5-4-6-8-22/h4-12,14-17H,2-3,13,18H2,1H3,(H,30,34)
InChIKeyNAXZNNQNOKKKGP-UHFFFAOYSA-N
MW574.49 g/mol
LogP6.57
Rot. Bonds9

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate (PubChem CID 90701568) has the molecular formula C27H25Cl2N3O5S and a molecular weight of 574.49 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
PubChem CID90701568
Molecular FormulaC27H25Cl2N3O5S
Molecular Weight574.49 g/mol
Exact Mass573.09
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(ccn2C(=O)Nc2ccccc2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H25Cl2N3O5S/c1-2-3-13-37-26(33)18-32(38(35,36)24-16-20(28)15-21(29)17-24)23-9-10-25-19(14-23)11-12-31(25)27(34)30-22-7-5-4-6-8-22/h4-12,14-17H,2-3,13,18H2,1H3,(H,30,34)
InChIKeyNAXZNNQNOKKKGP-UHFFFAOYSA-N
XLogP6.57
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
CID 91166753
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
CID 90791541
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
CID 90994936
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate
CID 91590037
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
CID 91410290

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate (CID 90701568) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(ccn2C(=O)Nc2ccccc2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate?
The InChIKey is NAXZNNQNOKKKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5S/c1-2-3-13-37-26(33)18-32(38(35,36)24-16-20(28)15-21(29)17-24)23-9-10-25-19(14-23)11-12-31(25)27(34)30-22-7-5-4-6-8-22/h4-12,14-17H,2-3,13,18H2,1H3,(H,30,34).
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate has a molecular weight of 574.49 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate is sourced from PubChem (CID 90701568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).