benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate

C26H21NO3 — CID 162678731

IUPACbenzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
SMILESC[C@@]1(CC#Cc2ccccc2)C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H21NO3/c1-26(18-10-15-20-11-4-2-5-12-20)22-16-8-9-17-23(22)27(24(26)28)25(29)30-19-21-13-6-3-7-14-21/h2-9,11-14,16-17H,18-19H2,1H3/t26-/m0/s1
InChIKeyDSJPTPUYIRHWOY-SANMLTNESA-N
MW395.46 g/mol
LogP5.07
Rot. Bonds3

About benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate

benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate (PubChem CID 162678731) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
PubChem CID162678731
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Namebenzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
SMILESC[C@@]1(CC#Cc2ccccc2)C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H21NO3/c1-26(18-10-15-20-11-4-2-5-12-20)22-16-8-9-17-23(22)27(24(26)28)25(29)30-19-21-13-6-3-7-14-21/h2-9,11-14,16-17H,18-19H2,1H3/t26-/m0/s1
InChIKeyDSJPTPUYIRHWOY-SANMLTNESA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
CID 132565539
1-acetyl-3-benzyl-3-methylindol-2-one
CID 102230524
benzyl (3R)-1-acetyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192243
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid
CID 68746255
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 97305422
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate (CID 162678731) is benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate is C[C@@]1(CC#Cc2ccccc2)C(=O)N(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate?
The InChIKey is DSJPTPUYIRHWOY-SANMLTNESA-N. The full InChI is InChI=1S/C26H21NO3/c1-26(18-10-15-20-11-4-2-5-12-20)22-16-8-9-17-23(22)27(24(26)28)25(29)30-19-21-13-6-3-7-14-21/h2-9,11-14,16-17H,18-19H2,1H3/t26-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate?
benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate is sourced from PubChem (CID 162678731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).