(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

C23H28N2O — CID 161056903

IUPAC(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)C2)cc1
InChIInChI=1S/C23H28N2O/c1-5-7-18-9-11-19(12-10-18)20-14-21(24-15-20)22-8-6-13-25(22)23(26)17(4)16(2)3/h9-12,15-17,22H,6,8,13-14H2,1-4H3/t17-,22-/m0/s1
InChIKeyFTGDJRRDODSCBC-JTSKRJEESA-N
MW348.49 g/mol
LogP4.53
Rot. Bonds4

About (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 161056903) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID161056903
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)C2)cc1
InChIInChI=1S/C23H28N2O/c1-5-7-18-9-11-19(12-10-18)20-14-21(24-15-20)22-8-6-13-25(22)23(26)17(4)16(2)3/h9-12,15-17,22H,6,8,13-14H2,1-4H3/t17-,22-/m0/s1
InChIKeyFTGDJRRDODSCBC-JTSKRJEESA-N
XLogP4.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-Methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one
CID 143257539
tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58516304
3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
CID 89010793
(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one
CID 138489317
(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one
CID 138489516
5-[(5-Benzyl-4-iminohept-6-en-3-yl)-propylamino]-1-pyrrolidin-1-ylpentan-1-one
CID 145530184
N-butyl-N-ethyl-2-[(E)-2-(4-hexan-3-ylphenyl)prop-1-enyl]iminopropanamide
CID 145568146
N-butyl-N-ethyl-2-[(E)-2-[4-(2-methylpropyl)phenyl]prop-1-enyl]iminopropanamide
CID 145568152
1-butyl-3-[(E)-2-(4-cyclopentylphenyl)prop-1-enyl]imino-4-methylazepan-2-one
CID 145568156
2-[(E)-2-(4-tert-butylphenyl)prop-1-enyl]imino-N-ethyl-N-propan-2-ylpropanamide
CID 145568158
N-butyl-N-ethyl-2-[(E)-2-(4-propan-2-ylphenyl)prop-1-enyl]iminopropanamide
CID 145568163
N-butyl-N-ethyl-2-[(E)-3-[4-(2-methylpropyl)phenyl]but-2-en-2-yl]iminopropanamide
CID 145568168

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 161056903) is (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is CC#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)C2)cc1.
What is the InChIKey of (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is FTGDJRRDODSCBC-JTSKRJEESA-N. The full InChI is InChI=1S/C23H28N2O/c1-5-7-18-9-11-19(12-10-18)20-14-21(24-15-20)22-8-6-13-25(22)23(26)17(4)16(2)3/h9-12,15-17,22H,6,8,13-14H2,1-4H3/t17-,22-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 161056903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).