N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide

C23H31FN4O2 — CID 171915874

IUPACN-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
SMILESCN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C[C@H]1CC[C@@H](CNC(=O)C2CCC2)N1C
InChIInChI=1S/C23H31FN4O2/c1-27(14-18-11-16-10-17(24)6-9-21(16)26-18)22(29)12-19-7-8-20(28(19)2)13-25-23(30)15-4-3-5-15/h6,9-11,15,19-20,26H,3-5,7-8,12-14H2,1-2H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyCSYSZCIOOAUHIF-UXHICEINSA-N
MW414.53 g/mol
LogP3.03
Rot. Bonds7

About N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide

N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 171915874) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID171915874
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC NameN-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
SMILESCN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C[C@H]1CC[C@@H](CNC(=O)C2CCC2)N1C
InChIInChI=1S/C23H31FN4O2/c1-27(14-18-11-16-10-17(24)6-9-21(16)26-18)22(29)12-19-7-8-20(28(19)2)13-25-23(30)15-4-3-5-15/h6,9-11,15,19-20,26H,3-5,7-8,12-14H2,1-2H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyCSYSZCIOOAUHIF-UXHICEINSA-N
XLogP3.03
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1,2,2-tetramethyl-5-oxopyrrolidine-3-carboxamide
CID 124841948
4-(1,3-dihydroisoindol-2-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbutanamide
CID 91784110
N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(4-methylsulfanylphenyl)acetamide
CID 90653942
2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
CID 42195163
(3R)-1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97198038
(2S)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 56867081
N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 146039353
1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methyl-3-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
CID 125437107
N-[(5-fluoro-1H-indol-2-yl)methyl]-N,3-dimethyl-2-phenylimidazole-4-carboxamide
CID 156585037
N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyloxan-4-amine;2,2,2-trifluoroacetic acid
CID 154886958
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide
CID 56895385
N-[(2S)-2-[cyclobutanecarbonyl(methyl)amino]-2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide
CID 95778239

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide (CID 171915874) is N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide is CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C[C@H]1CC[C@@H](CNC(=O)C2CCC2)N1C.
What is the InChIKey of N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is CSYSZCIOOAUHIF-UXHICEINSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-27(14-18-11-16-10-17(24)6-9-21(16)26-18)22(29)12-19-7-8-20(28(19)2)13-25-23(30)15-4-3-5-15/h6,9-11,15,19-20,26H,3-5,7-8,12-14H2,1-2H3,(H,25,30)/t19-,20+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-[(5-fluoro-1H-indol-2-yl)methyl-methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 171915874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).