[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid

C25H23N5O4S — CID 118676894

IUPAC[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](NC(=O)O)C3)ccc12
InChIInChI=1S/C25H23N5O4S/c1-35(34)22-15-30(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(31)29-10-9-19(14-29)28-25(32)33/h2-8,11-13,15,19,28H,9-10,14H2,1H3,(H,32,33)/t19-,35?/m1/s1
InChIKeyPMTMLNIZUVBSHY-IMUJXVLNSA-N
MW489.56 g/mol
LogP3.31
Rot. Bonds5

About [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118676894) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
PubChem CID118676894
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](NC(=O)O)C3)ccc12
InChIInChI=1S/C25H23N5O4S/c1-35(34)22-15-30(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(31)29-10-9-19(14-29)28-25(32)33/h2-8,11-13,15,19,28H,9-10,14H2,1H3,(H,32,33)/t19-,35?/m1/s1
InChIKeyPMTMLNIZUVBSHY-IMUJXVLNSA-N
XLogP3.31
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118671789
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
[1-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676801
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 141472007
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118676917
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 118676843
3-[(5-phenylpyrimidine-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590614
2-amino-N-[(3R)-1-(3-methyl-4-phenylbenzoyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326268
N-[1-[3-(2-methyl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]acetamide
CID 118773574

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid (CID 118676894) is [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid is CS(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CC[C@@H](NC(=O)O)C3)ccc12.
What is the InChIKey of [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is PMTMLNIZUVBSHY-IMUJXVLNSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-35(34)22-15-30(24-26-12-18(13-27-24)16-5-3-2-4-6-16)21-11-17(7-8-20(21)22)23(31)29-10-9-19(14-29)28-25(32)33/h2-8,11-13,15,19,28H,9-10,14H2,1H3,(H,32,33)/t19-,35?/m1/s1.
What are the key properties of [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid?
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 489.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118676894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).