[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

C21H25N3O3S — CID 120745349

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)24-10-9-16-11-17(7-8-20(16)24)21(25)23-13-18(12-22)19(14-23)15-5-3-2-4-6-15/h2-8,11,18-19H,9-10,12-14,22H2,1H3/t18-,19+/m1/s1
InChIKeyVVGXMFCZVVIQKX-MOPGFXCFSA-N
MW399.52 g/mol
LogP1.82
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (PubChem CID 120745349) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
PubChem CID120745349
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)24-10-9-16-11-17(7-8-20(16)24)21(25)23-13-18(12-22)19(14-23)15-5-3-2-4-6-15/h2-8,11,18-19H,9-10,12-14,22H2,1H3/t18-,19+/m1/s1
InChIKeyVVGXMFCZVVIQKX-MOPGFXCFSA-N
XLogP1.82
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone 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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 120742944
N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
CID 120745328
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)morpholin-2-yl]acetic acid
CID 119248398
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 120744156

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (CID 120745349) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is CS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)ccc21.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The InChIKey is VVGXMFCZVVIQKX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-28(26,27)24-10-9-16-11-17(7-8-20(16)24)21(25)23-13-18(12-22)19(14-23)15-5-3-2-4-6-15/h2-8,11,18-19H,9-10,12-14,22H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone has a molecular weight of 399.52 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is sourced from PubChem (CID 120745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).