(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

C25H22N2O2 — CID 97038382

IUPAC(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCO)cc1
InChIInChI=1S/C25H22N2O2/c1-16-10-12-17(13-11-16)23-22(20-8-4-5-9-21(20)26-23)24-18-6-2-3-7-19(18)25(29)27(24)14-15-28/h2-13,24,26,28H,14-15H2,1H3/t24-/m1/s1
InChIKeyCQDBXRTYBMEXEZ-XMMPIXPASA-N
MW382.46 g/mol
LogP4.68
Rot. Bonds4

About (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (PubChem CID 97038382) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
PubChem CID97038382
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCO)cc1
InChIInChI=1S/C25H22N2O2/c1-16-10-12-17(13-11-16)23-22(20-8-4-5-9-21(20)26-23)24-18-6-2-3-7-19(18)25(29)27(24)14-15-28/h2-13,24,26,28H,14-15H2,1H3/t24-/m1/s1
InChIKeyCQDBXRTYBMEXEZ-XMMPIXPASA-N
XLogP4.68
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N'-phenylacetohydrazide
CID 3975387
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (CID 97038382) is (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCO)cc1.
What is the InChIKey of (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The InChIKey is CQDBXRTYBMEXEZ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-10-12-17(13-11-16)23-22(20-8-4-5-9-21(20)26-23)24-18-6-2-3-7-19(18)25(29)27(24)14-15-28/h2-13,24,26,28H,14-15H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one has a molecular weight of 382.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 97038382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).