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

C31H32N2O2S — CID 76837970

IUPACmethyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(SC)cc1
InChIInChI=1S/C31H32N2O2S/c1-35-31(34)16-10-22-9-14-28-24(19-22)11-15-30(28)33(21-23-7-12-26(36-2)13-8-23)18-17-25-20-32-29-6-4-3-5-27(25)29/h3-10,12-14,16,19-20,30,32H,11,15,17-18,21H2,1-2H3
InChIKeyJZXIOQQUKNEBIK-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.81
Rot. Bonds9

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

methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76837970) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76837970
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC Namemethyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(SC)cc1
InChIInChI=1S/C31H32N2O2S/c1-35-31(34)16-10-22-9-14-28-24(19-22)11-15-30(28)33(21-23-7-12-26(36-2)13-8-23)18-17-25-20-32-29-6-4-3-5-27(25)29/h3-10,12-14,16,19-20,30,32H,11,15,17-18,21H2,1-2H3
InChIKeyJZXIOQQUKNEBIK-UHFFFAOYSA-N
XLogP6.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838660
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-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614190
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
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838930
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-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838816
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(methylsulfamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of 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) is methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(SC)cc1.
What is the InChIKey of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is JZXIOQQUKNEBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-35-31(34)16-10-22-9-14-28-24(19-22)11-15-30(28)33(21-23-7-12-26(36-2)13-8-23)18-17-25-20-32-29-6-4-3-5-27(25)29/h3-10,12-14,16,19-20,30,32H,11,15,17-18,21H2,1-2H3.
What are the key properties of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 496.68 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76837970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).