[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone

C24H23N5OS — CID 141472007

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
SMILESCSc1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](N)C3)ccc12
InChIInChI=1S/C24H23N5OS/c1-31-22-15-29(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(30)28-10-9-19(25)14-28/h2-8,11-13,15,19H,9-10,14,25H2,1H3/t19-/m1/s1
InChIKeyKCYSEYYNWFCLFN-LJQANCHMSA-N
MW429.55 g/mol
LogP3.98
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone (PubChem CID 141472007) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
PubChem CID141472007
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
SMILESCSc1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](N)C3)ccc12
InChIInChI=1S/C24H23N5OS/c1-31-22-15-29(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(30)28-10-9-19(25)14-28/h2-8,11-13,15,19H,9-10,14,25H2,1H3/t19-/m1/s1
InChIKeyKCYSEYYNWFCLFN-LJQANCHMSA-N
XLogP3.98
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[1-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676801
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676894
[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate
CID 144998436
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118671789
(3-aminopiperidin-1-yl)-(4-phenylphenyl)methanone;hydrochloride
CID 119381362
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
[(3R)-3-aminopyrrolidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119411202

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone (CID 141472007) is [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone is CSc1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](N)C3)ccc12.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
The InChIKey is KCYSEYYNWFCLFN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-31-22-15-29(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(30)28-10-9-19(25)14-28/h2-8,11-13,15,19H,9-10,14,25H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone has a molecular weight of 429.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone is sourced from PubChem (CID 141472007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).