4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

C26H32N4O2 — CID 70104584

IUPAC4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIInChI=1S/C26H32N4O2/c31-26-29-23(18-32-26)12-20-6-7-25-24(13-20)22(16-28-25)9-11-30-10-8-21(17-30)15-27-14-19-4-2-1-3-5-19/h1-7,13,16,21,23,27-28H,8-12,14-15,17-18H2,(H,29,31)/t21-,23?/m0/s1
InChIKeyDZFRWAZJFQMVAM-BBQAJUCSSA-N
MW432.57 g/mol
LogP3.47
Rot. Bonds9

About 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 70104584) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID70104584
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIInChI=1S/C26H32N4O2/c31-26-29-23(18-32-26)12-20-6-7-25-24(13-20)22(16-28-25)9-11-30-10-8-21(17-30)15-27-14-19-4-2-1-3-5-19/h1-7,13,16,21,23,27-28H,8-12,14-15,17-18H2,(H,29,31)/t21-,23?/m0/s1
InChIKeyDZFRWAZJFQMVAM-BBQAJUCSSA-N
XLogP3.47
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
CID 10386282
N,N-dimethyl-2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]ethanamine oxide
CID 25241756
benzyl (2R)-2-[[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15547897
but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 70195986
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrofluoride
CID 71478513
4-[[3-[2-(trideuteriomethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 154731311
(4S)-4-[[3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719933
4-[[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrobromide
CID 70195086
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[1,1-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 160855534
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]methyl]-1,3-oxazolidin-2-one
CID 169444200
(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 137340660
4-[[3-(3-aminocyclobutyl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 18691541

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 70104584) is 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is O=C1NC(Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1.
What is the InChIKey of 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is DZFRWAZJFQMVAM-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H32N4O2/c31-26-29-23(18-32-26)12-20-6-7-25-24(13-20)22(16-28-25)9-11-30-10-8-21(17-30)15-27-14-19-4-2-1-3-5-19/h1-7,13,16,21,23,27-28H,8-12,14-15,17-18H2,(H,29,31)/t21-,23?/m0/s1.
What are the key properties of 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 432.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70104584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).