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

C24H26N2O4S — CID 76838317

IUPACmethyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C24H26N2O4S/c1-30-24(27)12-8-17-7-10-21-18(15-17)9-11-23(21)26(31(2,28)29)14-13-19-16-25-22-6-4-3-5-20(19)22/h3-8,10,12,15-16,23,25H,9,11,13-14H2,1-2H3
InChIKeyHEXMPHCWSGIACI-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.85
Rot. Bonds7

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

methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838317) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838317
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Namemethyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C24H26N2O4S/c1-30-24(27)12-8-17-7-10-21-18(15-17)9-11-23(21)26(31(2,28)29)14-13-19-16-25-22-6-4-3-5-20(19)22/h3-8,10,12,15-16,23,25H,9,11,13-14H2,1-2H3
InChIKeyHEXMPHCWSGIACI-UHFFFAOYSA-N
XLogP3.85
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.85
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-hydroxyphenyl)sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614570
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-[[4-(methanesulfonamidomethyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838139
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
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 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 (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 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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838317) is methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-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-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(C)(=O)=O.
What is the InChIKey of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is HEXMPHCWSGIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-30-24(27)12-8-17-7-10-21-18(15-17)9-11-23(21)26(31(2,28)29)14-13-19-16-25-22-6-4-3-5-20(19)22/h3-8,10,12,15-16,23,25H,9,11,13-14H2,1-2H3.
What are the key properties of methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 438.55 g/mol, XLogP of 3.85, 7 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-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).