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

C31H31N3O3 — CID 58614385

IUPACmethyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[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)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C31H31N3O3/c1-37-30(35)15-9-21-8-13-27-24(18-21)12-14-29(27)34(20-22-6-10-23(11-7-22)31(32)36)17-16-25-19-33-28-5-3-2-4-26(25)28/h2-11,13,15,18-19,29,33H,12,14,16-17,20H2,1H3,(H2,32,36)/b15-9+
InChIKeyPSMCUSAOLJMFCH-OQLLNIDSSA-N
MW493.61 g/mol
LogP5.19
Rot. Bonds9

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

methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614385) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[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-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614385
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Namemethyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[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)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C31H31N3O3/c1-37-30(35)15-9-21-8-13-27-24(18-21)12-14-29(27)34(20-22-6-10-23(11-7-22)31(32)36)17-16-25-19-33-28-5-3-2-4-26(25)28/h2-11,13,15,18-19,29,33H,12,14,16-17,20H2,1H3,(H2,32,36)/b15-9+
InChIKeyPSMCUSAOLJMFCH-OQLLNIDSSA-N
XLogP5.19
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-[[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 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 (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
(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
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[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-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614385) is methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[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-carbamoylphenyl)methyl-[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-carbamoylphenyl)methyl-[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)Cc1ccc(C(N)=O)cc1.
What is the InChIKey of methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is PSMCUSAOLJMFCH-OQLLNIDSSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-37-30(35)15-9-21-8-13-27-24(18-21)12-14-29(27)34(20-22-6-10-23(11-7-22)31(32)36)17-16-25-19-33-28-5-3-2-4-26(25)28/h2-11,13,15,18-19,29,33H,12,14,16-17,20H2,1H3,(H2,32,36)/b15-9+.
What are the key properties of methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 493.61 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).