butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate

C24H28N2O4S — CID 45139309

IUPACbutyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-4-17-30-24(27)14-13-23-21(20-7-5-6-8-22(20)26-23)15-16-25-31(28,29)19-11-9-18(2)10-12-19/h5-14,25-26H,3-4,15-17H2,1-2H3/b14-13+
InChIKeyKDAALGKEBYHGIR-BUHFOSPRSA-N
MW440.57 g/mol
LogP4.35
Rot. Bonds10

About butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate

butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate (PubChem CID 45139309) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
PubChem CID45139309
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namebutyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-4-17-30-24(27)14-13-23-21(20-7-5-6-8-22(20)26-23)15-16-25-31(28,29)19-11-9-18(2)10-12-19/h5-14,25-26H,3-4,15-17H2,1-2H3/b14-13+
InChIKeyKDAALGKEBYHGIR-BUHFOSPRSA-N
XLogP4.35
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052
ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 13333672
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 71502039
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
CID 58615581
N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
CID 58615595
4-(1H-indol-3-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 33338058
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
CID 58615620

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate (CID 45139309) is butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate?
The InChIKey is KDAALGKEBYHGIR-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-4-17-30-24(27)14-13-23-21(20-7-5-6-8-22(20)26-23)15-16-25-31(28,29)19-11-9-18(2)10-12-19/h5-14,25-26H,3-4,15-17H2,1-2H3/b14-13+.
What are the key properties of butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate?
butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate has a molecular weight of 440.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 45139309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).