1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone

C22H25N3O2 — CID 155970786

IUPAC1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)Cn3c(C)cc4ccccc43)C[C@H]2N)cc1
InChIInChI=1S/C22H25N3O2/c1-15-11-17-5-3-4-6-21(17)25(15)14-22(26)24-12-19(20(23)13-24)16-7-9-18(27-2)10-8-16/h3-11,19-20H,12-14,23H2,1-2H3/t19-,20+/m0/s1
InChIKeyVVRWTMRHMRZLSE-VQTJNVASSA-N
MW363.46 g/mol
LogP2.91
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone

1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone (PubChem CID 155970786) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone
PubChem CID155970786
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)Cn3c(C)cc4ccccc43)C[C@H]2N)cc1
InChIInChI=1S/C22H25N3O2/c1-15-11-17-5-3-4-6-21(17)25(15)14-22(26)24-12-19(20(23)13-24)16-7-9-18(27-2)10-8-16/h3-11,19-20H,12-14,23H2,1-2H3/t19-,20+/m0/s1
InChIKeyVVRWTMRHMRZLSE-VQTJNVASSA-N
XLogP2.91
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-methylindol-1-yl)acetyl]piperazine-1-carboxylate
CID 36841011
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
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1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120746396
(3R)-1-[2-(2-methylindol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 51974268
1-[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 156606265
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
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1-[2-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
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1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
CID 120750309
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone (CID 155970786) is 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone is COc1ccc([C@@H]2CN(C(=O)Cn3c(C)cc4ccccc43)C[C@H]2N)cc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The InChIKey is VVRWTMRHMRZLSE-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-11-17-5-3-4-6-21(17)25(15)14-22(26)24-12-19(20(23)13-24)16-7-9-18(27-2)10-8-16/h3-11,19-20H,12-14,23H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone?
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone is sourced from PubChem (CID 155970786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).