(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one

C26H29N3O2 — CID 7345490

IUPAC(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-18(25(30)28-15-9-3-4-10-16-28)29-24(20-12-5-6-13-21(20)26(29)31)22-17-27(2)23-14-8-7-11-19(22)23/h5-8,11-14,17-18,24H,3-4,9-10,15-16H2,1-2H3/t18-,24+/m1/s1
InChIKeyDGEQBRZNDBKFGR-KOSHJBKYSA-N
MW415.54 g/mol
LogP4.51
Rot. Bonds3

About (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one

(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one (PubChem CID 7345490) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
PubChem CID7345490
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-18(25(30)28-15-9-3-4-10-16-28)29-24(20-12-5-6-13-21(20)26(29)31)22-17-27(2)23-14-8-7-11-19(22)23/h5-8,11-14,17-18,24H,3-4,9-10,15-16H2,1-2H3/t18-,24+/m1/s1
InChIKeyDGEQBRZNDBKFGR-KOSHJBKYSA-N
XLogP4.51
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1-methylindol-3-yl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 41168520
3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 5131996
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
(2R)-N-(4-fluorophenyl)-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 41168519
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 3420515
3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one
CID 3455313
3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide
CID 4043700
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 3541094
3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 4026457
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 45133704
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 (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one (CID 7345490) is (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one is C[C@H](C(=O)N1CCCCCC1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12.
What is the InChIKey of (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The InChIKey is DGEQBRZNDBKFGR-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18(25(30)28-15-9-3-4-10-16-28)29-24(20-12-5-6-13-21(20)26(29)31)22-17-27(2)23-14-8-7-11-19(22)23/h5-8,11-14,17-18,24H,3-4,9-10,15-16H2,1-2H3/t18-,24+/m1/s1.
What are the key properties of (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 7345490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).