(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

C21H31N3O3 — CID 70705959

IUPAC(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C[C@@H]1CO
InChIInChI=1S/C21H31N3O3/c1-14-15(2)22-20-18(14)6-5-7-19(20)21(26)24-11-16(17(12-24)13-25)10-23(3)8-9-27-4/h5-7,16-17,22,25H,8-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyUNGRQHPYHRAEFJ-IAGOWNOFSA-N
MW373.50 g/mol
LogP2.04
Rot. Bonds7

About (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 70705959) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID70705959
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C[C@@H]1CO
InChIInChI=1S/C21H31N3O3/c1-14-15(2)22-20-18(14)6-5-7-19(20)21(26)24-11-16(17(12-24)13-25)10-23(3)8-9-27-4/h5-7,16-17,22,25H,8-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyUNGRQHPYHRAEFJ-IAGOWNOFSA-N
XLogP2.04
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70749653
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70745693
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 70783049
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 72920843
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 72915986
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 133109393

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 70705959) is (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C[C@@H]1CO.
What is the InChIKey of (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UNGRQHPYHRAEFJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-15(2)22-20-18(14)6-5-7-19(20)21(26)24-11-16(17(12-24)13-25)10-23(3)8-9-27-4/h5-7,16-17,22,25H,8-13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70705959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).