[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone

C19H27N3O3 — CID 70755454

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@@H]1CO
InChIInChI=1S/C19H27N3O3/c1-20(7-8-23)10-15-11-22(12-16(15)13-24)19(25)18-9-14-5-3-4-6-17(14)21(18)2/h3-6,9,15-16,23-24H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyDAHBCYAVBNAPBB-HZPDHXFCSA-N
MW345.44 g/mol
LogP0.78
Rot. Bonds6

About [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone (PubChem CID 70755454) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
PubChem CID70755454
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@@H]1CO
InChIInChI=1S/C19H27N3O3/c1-20(7-8-23)10-15-11-22(12-16(15)13-24)19(25)18-9-14-5-3-4-6-17(14)21(18)2/h3-6,9,15-16,23-24H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyDAHBCYAVBNAPBB-HZPDHXFCSA-N
XLogP0.78
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70784421
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
CID 70732013
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 70779584
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70745693
2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
CID 72861346
(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70735316
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylindol-2-yl)methanone
CID 131691496

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone (CID 70755454) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone is CN(CCO)C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is DAHBCYAVBNAPBB-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-20(7-8-23)10-15-11-22(12-16(15)13-24)19(25)18-9-14-5-3-4-6-17(14)21(18)2/h3-6,9,15-16,23-24H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 345.44 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 70755454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).