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

C28H33N3O3 — CID 58613670

IUPACmethyl (E)-3-[1-[tert-butylcarbamoyl-[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)C(=O)NC(C)(C)C
InChIInChI=1S/C28H33N3O3/c1-28(2,3)30-27(33)31(16-15-21-18-29-24-8-6-5-7-22(21)24)25-13-11-20-17-19(9-12-23(20)25)10-14-26(32)34-4/h5-10,12,14,17-18,25,29H,11,13,15-16H2,1-4H3,(H,30,33)/b14-10+
InChIKeyKQTHGHZFRXXOMN-GXDHUFHOSA-N
MW459.59 g/mol
LogP5.39
Rot. Bonds6

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

methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613670) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613670
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namemethyl (E)-3-[1-[tert-butylcarbamoyl-[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)C(=O)NC(C)(C)C
InChIInChI=1S/C28H33N3O3/c1-28(2,3)30-27(33)31(16-15-21-18-29-24-8-6-5-7-22(21)24)25-13-11-20-17-19(9-12-23(20)25)10-14-26(32)34-4/h5-10,12,14,17-18,25,29H,11,13,15-16H2,1-4H3,(H,30,33)/b14-10+
InChIKeyKQTHGHZFRXXOMN-GXDHUFHOSA-N
XLogP5.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838317
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
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-[(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-[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-[(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-[(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-[2-(1H-indol-3-yl)ethyl-[[4-(methanesulfonamidomethyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838139
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614526
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[tert-butylcarbamoyl-[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-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613670) is methyl (E)-3-[1-[tert-butylcarbamoyl-[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-[tert-butylcarbamoyl-[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-[tert-butylcarbamoyl-[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)C(=O)NC(C)(C)C.
What is the InChIKey of methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is KQTHGHZFRXXOMN-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-28(2,3)30-27(33)31(16-15-21-18-29-24-8-6-5-7-22(21)24)25-13-11-20-17-19(9-12-23(20)25)10-14-26(32)34-4/h5-10,12,14,17-18,25,29H,11,13,15-16H2,1-4H3,(H,30,33)/b14-10+.
What are the key properties of methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 459.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[tert-butylcarbamoyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).