1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C28H25N3O — CID 58384637

IUPAC1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNc1ccc(C#Cc2ccc3c(c2)CC([C@@H]2CCCN2C(=O)Cc2ccccc2)=N3)cc1
InChIInChI=1S/C28H25N3O/c29-24-13-10-20(11-14-24)8-9-22-12-15-25-23(17-22)19-26(30-25)27-7-4-16-31(27)28(32)18-21-5-2-1-3-6-21/h1-3,5-6,10-15,17,27H,4,7,16,18-19,29H2/t27-/m0/s1
InChIKeyJQYRZGBETULIFW-MHZLTWQESA-N
MW419.53 g/mol
LogP4.53
Rot. Bonds3

About 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58384637) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58384637
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNc1ccc(C#Cc2ccc3c(c2)CC([C@@H]2CCCN2C(=O)Cc2ccccc2)=N3)cc1
InChIInChI=1S/C28H25N3O/c29-24-13-10-20(11-14-24)8-9-22-12-15-25-23(17-22)19-26(30-25)27-7-4-16-31(27)28(32)18-21-5-2-1-3-6-21/h1-3,5-6,10-15,17,27H,4,7,16,18-19,29H2/t27-/m0/s1
InChIKeyJQYRZGBETULIFW-MHZLTWQESA-N
XLogP4.53
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119889816
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 110268524
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 120863736
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120856245
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110254483
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119881275
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 129159143
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58384637) is 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is Nc1ccc(C#Cc2ccc3c(c2)CC([C@@H]2CCCN2C(=O)Cc2ccccc2)=N3)cc1.
What is the InChIKey of 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is JQYRZGBETULIFW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25N3O/c29-24-13-10-20(11-14-24)8-9-22-12-15-25-23(17-22)19-26(30-25)27-7-4-16-31(27)28(32)18-21-5-2-1-3-6-21/h1-3,5-6,10-15,17,27H,4,7,16,18-19,29H2/t27-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 419.53 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58384637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).