(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

C32H28N2O3 — CID 41100033

IUPAC(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3cccc(OC)c3)n(C)c3ccccc23)cc1
InChIInChI=1S/C32H28N2O3/c1-33-28-14-7-6-13-27(28)29(30(33)22-9-8-10-24(19-22)37-3)31-25-11-4-5-12-26(25)32(35)34(31)20-21-15-17-23(36-2)18-16-21/h4-19,31H,20H2,1-3H3/t31-/m0/s1
InChIKeyYTHULJJHSAMSEF-HKBQPEDESA-N
MW488.59 g/mol
LogP6.61
Rot. Bonds6

About (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (PubChem CID 41100033) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
PubChem CID41100033
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3cccc(OC)c3)n(C)c3ccccc23)cc1
InChIInChI=1S/C32H28N2O3/c1-33-28-14-7-6-13-27(28)29(30(33)22-9-8-10-24(19-22)37-3)31-25-11-4-5-12-26(25)32(35)34(31)20-21-15-17-23(36-2)18-16-21/h4-19,31H,20H2,1-3H3/t31-/m0/s1
InChIKeyYTHULJJHSAMSEF-HKBQPEDESA-N
XLogP6.61
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (CID 41100033) is (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2c(-c3cccc(OC)c3)n(C)c3ccccc23)cc1.
What is the InChIKey of (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The InChIKey is YTHULJJHSAMSEF-HKBQPEDESA-N. The full InChI is InChI=1S/C32H28N2O3/c1-33-28-14-7-6-13-27(28)29(30(33)22-9-8-10-24(19-22)37-3)31-25-11-4-5-12-26(25)32(35)34(31)20-21-15-17-23(36-2)18-16-21/h4-19,31H,20H2,1-3H3/t31-/m0/s1.
What are the key properties of (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one has a molecular weight of 488.59 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41100033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).