N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide

C19H28N4O3S — CID 91910992

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C19H28N4O3S/c1-22(2)11-15-12-23(27(3,25)26)13-18(15)21-19(24)9-8-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,15,18,20H,8-9,11-13H2,1-3H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyUOMNFRFQMYICEP-CRAIPNDOSA-N
MW392.53 g/mol
LogP1.04
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 91910992) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID91910992
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C19H28N4O3S/c1-22(2)11-15-12-23(27(3,25)26)13-18(15)21-19(24)9-8-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,15,18,20H,8-9,11-13H2,1-3H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyUOMNFRFQMYICEP-CRAIPNDOSA-N
XLogP1.04
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
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CID 4840684
3-(1H-indol-3-yl)-N-(2-methylpiperidin-4-yl)propanamide
CID 106995348
N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
CID 133113007
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CID 43420888
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 26447481
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CID 91765115
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29136158
N-(4,4-dimethylcyclohexyl)sulfonyl-3-(1H-indol-3-yl)propanamide
CID 71907529
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-3-yl)propanamide
CID 91783422
3-(1H-indol-3-yl)-N-(4-methylpiperazin-1-yl)propanamide
CID 78909578
N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide (CID 91910992) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is UOMNFRFQMYICEP-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-22(2)11-15-12-23(27(3,25)26)13-18(15)21-19(24)9-8-14-10-20-17-7-5-4-6-16(14)17/h4-7,10,15,18,20H,8-9,11-13H2,1-3H3,(H,21,24)/t15-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 392.53 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 91910992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).