2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one

C27H27N3O3 — CID 42663612

IUPAC2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-2-33-22-14-12-21(13-15-22)30-25(23-10-3-4-11-24(23)27(30)32)28-20-9-7-8-19(18-20)26(31)29-16-5-6-17-29/h3-4,7-15,18,25,28H,2,5-6,16-17H2,1H3
InChIKeyXXAXZVPNYXOIKF-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.09
Rot. Bonds6

About 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one

2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one (PubChem CID 42663612) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
PubChem CID42663612
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-2-33-22-14-12-21(13-15-22)30-25(23-10-3-4-11-24(23)27(30)32)28-20-9-7-8-19(18-20)26(31)29-16-5-6-17-29/h3-4,7-15,18,25,28H,2,5-6,16-17H2,1H3
InChIKeyXXAXZVPNYXOIKF-UHFFFAOYSA-N
XLogP5.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663625
3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 93102193
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42765917
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
1-(4-ethoxyphenyl)sulfonyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872943

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one (CID 42663612) is 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one is CCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The InChIKey is XXAXZVPNYXOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-2-33-22-14-12-21(13-15-22)30-25(23-10-3-4-11-24(23)27(30)32)28-20-9-7-8-19(18-20)26(31)29-16-5-6-17-29/h3-4,7-15,18,25,28H,2,5-6,16-17H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one has a molecular weight of 441.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 42663612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).