(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one

C30H29N3O3 — CID 40975970

IUPAC(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H29N3O3/c1-20-10-12-21(13-11-20)28-27(24-8-4-5-9-25(24)31-28)29-22-6-2-3-7-23(22)30(35)33(29)15-14-26(34)32-16-18-36-19-17-32/h2-13,29,31H,14-19H2,1H3/t29-/m0/s1
InChIKeyDKCXODSQZXRGQF-LJAQVGFWSA-N
MW479.58 g/mol
LogP4.94
Rot. Bonds5

About (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one

(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one (PubChem CID 40975970) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
PubChem CID40975970
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H29N3O3/c1-20-10-12-21(13-11-20)28-27(24-8-4-5-9-25(24)31-28)29-22-6-2-3-7-23(22)30(35)33(29)15-14-26(34)32-16-18-36-19-17-32/h2-13,29,31H,14-19H2,1H3/t29-/m0/s1
InChIKeyDKCXODSQZXRGQF-LJAQVGFWSA-N
XLogP4.94
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 34909539
(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
3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 17018854
(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 27866197
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
1-[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]piperidine-4-carboxamide
CID 41002858
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one (CID 40975970) is (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one is Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)N2CCOCC2)cc1.
What is the InChIKey of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one?
The InChIKey is DKCXODSQZXRGQF-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-20-10-12-21(13-11-20)28-27(24-8-4-5-9-25(24)31-28)29-22-6-2-3-7-23(22)30(35)33(29)15-14-26(34)32-16-18-36-19-17-32/h2-13,29,31H,14-19H2,1H3/t29-/m0/s1.
What are the key properties of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one?
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one has a molecular weight of 479.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one is sourced from PubChem (CID 40975970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).