tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C23H31ClFN3O4 — CID 143838688

IUPACtert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C23H31ClFN3O4/c1-13(31-5)19(27-22(30)32-23(2,3)4)21(29)28-10-6-7-15(28)12-17-16-9-8-14(25)11-18(16)26-20(17)24/h8-9,11,13,15,19,26H,6-7,10,12H2,1-5H3,(H,27,30)
InChIKeyDIYPZIRFRPCSLW-UHFFFAOYSA-N
MW467.97 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 143838688) has the molecular formula C23H31ClFN3O4 and a molecular weight of 467.97 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID143838688
Molecular FormulaC23H31ClFN3O4
Molecular Weight467.97 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C23H31ClFN3O4/c1-13(31-5)19(27-22(30)32-23(2,3)4)21(29)28-10-6-7-15(28)12-17-16-9-8-14(25)11-18(16)26-20(17)24/h8-9,11,13,15,19,26H,6-7,10,12H2,1-5H3,(H,27,30)
InChIKeyDIYPZIRFRPCSLW-UHFFFAOYSA-N
XLogP4.42
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane
CID 143618726
tert-butyl N-[1-[2-[[7,16-difluoro-20-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67413906
tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane
CID 143838637
(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 157423373
2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one
CID 163851066
tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
CID 58545140
[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 138596079
2-amino-1-[2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one;ethane
CID 143838727
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 138622614
[(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate
CID 58545149
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate
CID 88557569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 143838688) is tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1Cc1c(Cl)[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is DIYPZIRFRPCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3O4/c1-13(31-5)19(27-22(30)32-23(2,3)4)21(29)28-10-6-7-15(28)12-17-16-9-8-14(25)11-18(16)26-20(17)24/h8-9,11,13,15,19,26H,6-7,10,12H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 467.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143838688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).