methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C29H28N2O5S — CID 58614570

IUPACmethyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C29H28N2O5S/c1-36-29(33)15-7-20-6-13-26-21(18-20)8-14-28(26)31(37(34,35)24-11-9-23(32)10-12-24)17-16-22-19-30-27-5-3-2-4-25(22)27/h2-7,9-13,15,18-19,28,30,32H,8,14,16-17H2,1H3/b15-7+
InChIKeyFODIDJBSAGFCPA-VIZOYTHASA-N
MW516.62 g/mol
LogP4.98
Rot. Bonds8

About methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614570) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614570
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Namemethyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C29H28N2O5S/c1-36-29(33)15-7-20-6-13-26-21(18-20)8-14-28(26)31(37(34,35)24-11-9-23(32)10-12-24)17-16-22-19-30-27-5-3-2-4-25(22)27/h2-7,9-13,15,18-19,28,30,32H,8,14,16-17H2,1H3/b15-7+
InChIKeyFODIDJBSAGFCPA-VIZOYTHASA-N
XLogP4.98
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838590
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838317
3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838116
(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-(4-hydroxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613889
methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613670
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(methanesulfonamidomethyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838139
4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
CID 58614522
methyl (E)-3-[1-[2-(1H-indol-3-yl)ethyl-(thiophen-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614482
methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614385
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837970
methyl (E)-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614190
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 76838363

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614570) is methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is FODIDJBSAGFCPA-VIZOYTHASA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-36-29(33)15-7-20-6-13-26-21(18-20)8-14-28(26)31(37(34,35)24-11-9-23(32)10-12-24)17-16-22-19-30-27-5-3-2-4-25(22)27/h2-7,9-13,15,18-19,28,30,32H,8,14,16-17H2,1H3/b15-7+.
What are the key properties of methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 516.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(4-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).