(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide

C25H30N4O2 — CID 40575761

IUPAC(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCN(CC)CCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H30N4O2/c1-4-28(5-2)15-14-26-24(30)17(3)29-23(19-11-6-7-12-20(19)25(29)31)21-16-27-22-13-9-8-10-18(21)22/h6-13,16-17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)/t17-,23-/m0/s1
InChIKeyFZAGYOHSLFNQQK-SBUREZEXSA-N
MW418.54 g/mol
LogP3.56
Rot. Bonds8

About (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide

(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 40575761) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID40575761
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCN(CC)CCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H30N4O2/c1-4-28(5-2)15-14-26-24(30)17(3)29-23(19-11-6-7-12-20(19)25(29)31)21-16-27-22-13-9-8-10-18(21)22/h6-13,16-17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)/t17-,23-/m0/s1
InChIKeyFZAGYOHSLFNQQK-SBUREZEXSA-N
XLogP3.56
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3899803
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide
CID 3992007
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-methylbutyl)acetamide
CID 45133702
5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
CID 5145417
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 4567476

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide (CID 40575761) is (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide is CCN(CC)CCNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is FZAGYOHSLFNQQK-SBUREZEXSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-28(5-2)15-14-26-24(30)17(3)29-23(19-11-6-7-12-20(19)25(29)31)21-16-27-22-13-9-8-10-18(21)22/h6-13,16-17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)/t17-,23-/m0/s1.
What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 40575761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).