1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone

C23H25FN2O3 — CID 97131804

IUPAC1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cccc([C@@H]2CCN(C(=O)Cc3c(C)[nH]c4c(F)cccc34)C2)c1OC
InChIInChI=1S/C23H25FN2O3/c1-14-18(17-7-4-8-19(24)22(17)25-14)12-21(27)26-11-10-15(13-26)16-6-5-9-20(28-2)23(16)29-3/h4-9,15,25H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyCLRGJVWVLYSRTA-OAHLLOKOSA-N
MW396.46 g/mol
LogP4.19
Rot. Bonds5

About 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 97131804) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID97131804
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cccc([C@@H]2CCN(C(=O)Cc3c(C)[nH]c4c(F)cccc34)C2)c1OC
InChIInChI=1S/C23H25FN2O3/c1-14-18(17-7-4-8-19(24)22(17)25-14)12-21(27)26-11-10-15(13-26)16-6-5-9-20(28-2)23(16)29-3/h4-9,15,25H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyCLRGJVWVLYSRTA-OAHLLOKOSA-N
XLogP4.19
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
1-[2-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97275219
[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 97148435
3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172666521
[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 90650929
(5R)-9-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717790
4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
CID 70724139
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid
CID 166307664
(3R)-3-(2,3-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 126445759
7-[(3R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92597472
5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N,N-dimethyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 70731802

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 97131804) is 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone is COc1cccc([C@@H]2CCN(C(=O)Cc3c(C)[nH]c4c(F)cccc34)C2)c1OC.
What is the InChIKey of 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is CLRGJVWVLYSRTA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-18(17-7-4-8-19(24)22(17)25-14)12-21(27)26-11-10-15(13-26)16-6-5-9-20(28-2)23(16)29-3/h4-9,15,25H,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 396.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 97131804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).