tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate

C25H27NO3 — CID 162678728

IUPACtert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
SMILESCC[C@@H](C#Cc1ccccc1)[C@@]1(C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H27NO3/c1-6-19(17-16-18-12-8-7-9-13-18)25(5)20-14-10-11-15-21(20)26(22(25)27)23(28)29-24(2,3)4/h7-15,19H,6H2,1-5H3/t19-,25+/m0/s1
InChIKeyTXUTXNFELKUEJJ-UQBPGWFLSA-N
MW389.50 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate

tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate (PubChem CID 162678728) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
PubChem CID162678728
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nametert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
SMILESCC[C@@H](C#Cc1ccccc1)[C@@]1(C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H27NO3/c1-6-19(17-16-18-12-8-7-9-13-18)25(5)20-14-10-11-15-21(20)26(22(25)27)23(28)29-24(2,3)4/h7-15,19H,6H2,1-5H3/t19-,25+/m0/s1
InChIKeyTXUTXNFELKUEJJ-UQBPGWFLSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.30
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

tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (4R)-4-[(R)-hydroxy-[(3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101152134
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate (CID 162678728) is tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate is CC[C@@H](C#Cc1ccccc1)[C@@]1(C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate?
The InChIKey is TXUTXNFELKUEJJ-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H27NO3/c1-6-19(17-16-18-12-8-7-9-13-18)25(5)20-14-10-11-15-21(20)26(22(25)27)23(28)29-24(2,3)4/h7-15,19H,6H2,1-5H3/t19-,25+/m0/s1.
What are the key properties of tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate?
tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate is sourced from PubChem (CID 162678728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).