ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride

C22H24ClN3O3 — CID 118089045

IUPACethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2ccccc2n1C1C[C@@H](c2ccccc2)[C@@H](C(N)=O)N1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-2-28-22(27)18-12-15-10-6-7-11-17(15)25(18)19-13-16(20(24-19)21(23)26)14-8-4-3-5-9-14;/h3-12,16,19-20,24H,2,13H2,1H3,(H2,23,26);1H/t16-,19?,20-;/m0./s1
InChIKeyIHMWRXNRABWANG-AOCOPNSCSA-N
MW413.91 g/mol
LogP3.37
Rot. Bonds5

About ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride

ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride (PubChem CID 118089045) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride
PubChem CID118089045
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Nameethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2ccccc2n1C1C[C@@H](c2ccccc2)[C@@H](C(N)=O)N1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-2-28-22(27)18-12-15-10-6-7-11-17(15)25(18)19-13-16(20(24-19)21(23)26)14-8-4-3-5-9-14;/h3-12,16,19-20,24H,2,13H2,1H3,(H2,23,26);1H/t16-,19?,20-;/m0./s1
InChIKeyIHMWRXNRABWANG-AOCOPNSCSA-N
XLogP3.37
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-methyl-5-[2-oxo-2-[(2S,3S)-3-phenylpyrrolidin-2-yl]ethyl]indole-2-carboxylate
CID 152941788
ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
CID 118089034
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
CID 119084453
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
ethyl 9-hydroxy-6,9-dihydropyrido[1,2-a]indole-8-carboxylate
CID 162407205
ethyl 1-(2,4-difluorophenyl)indole-2-carboxylate
CID 19820205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride (CID 118089045) is ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride is CCOC(=O)c1cc2ccccc2n1C1C[C@@H](c2ccccc2)[C@@H](C(N)=O)N1.Cl.
What is the InChIKey of ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride?
The InChIKey is IHMWRXNRABWANG-AOCOPNSCSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c1-2-28-22(27)18-12-15-10-6-7-11-17(15)25(18)19-13-16(20(24-19)21(23)26)14-8-4-3-5-9-14;/h3-12,16,19-20,24H,2,13H2,1H3,(H2,23,26);1H/t16-,19?,20-;/m0./s1.
What are the key properties of ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride?
ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4S,5S)-5-carbamoyl-4-phenylpyrrolidin-2-yl]indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 118089045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).