ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate

C30H29NO4S — CID 56602426

IUPACethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
SMILESC=CC/C(=C/C(c1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H29NO4S/c1-4-11-24(30(32)35-5-2)20-27(23-12-7-6-8-13-23)28-21-31(29-15-10-9-14-26(28)29)36(33,34)25-18-16-22(3)17-19-25/h4,6-10,12-21,27H,1,5,11H2,2-3H3/b24-20-
InChIKeyPKTIHDIIUOHZKU-GFMRDNFCSA-N
MW499.63 g/mol
LogP6.38
Rot. Bonds9

About ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate

ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate (PubChem CID 56602426) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
PubChem CID56602426
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Nameethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
SMILESC=CC/C(=C/C(c1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H29NO4S/c1-4-11-24(30(32)35-5-2)20-27(23-12-7-6-8-13-23)28-21-31(29-15-10-9-14-26(28)29)36(33,34)25-18-16-22(3)17-19-25/h4,6-10,12-21,27H,1,5,11H2,2-3H3/b24-20-
InChIKeyPKTIHDIIUOHZKU-GFMRDNFCSA-N
XLogP6.38
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101097724
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one
CID 101448617

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate?
The IUPAC name of ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate (CID 56602426) is ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate is C=CC/C(=C/C(c1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate?
The InChIKey is PKTIHDIIUOHZKU-GFMRDNFCSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-4-11-24(30(32)35-5-2)20-27(23-12-7-6-8-13-23)28-21-31(29-15-10-9-14-26(28)29)36(33,34)25-18-16-22(3)17-19-25/h4,6-10,12-21,27H,1,5,11H2,2-3H3/b24-20-.
What are the key properties of ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate?
ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate has a molecular weight of 499.63 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate is sourced from PubChem (CID 56602426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).