(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one

C30H26N2O4 — CID 41168865

IUPAC(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(C)o2)c1
InChIInChI=1S/C30H26N2O4/c1-18-12-13-20(36-18)17-32-29(21-8-4-5-9-22(21)30(32)33)27-23-10-6-7-11-25(23)31-28(27)24-16-19(34-2)14-15-26(24)35-3/h4-16,29,31H,17H2,1-3H3/t29-/m1/s1
InChIKeyZKJZPLBAAKVJDM-GDLZYMKVSA-N
MW478.55 g/mol
LogP6.50
Rot. Bonds6

About (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one

(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 41168865) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
PubChem CID41168865
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(C)o2)c1
InChIInChI=1S/C30H26N2O4/c1-18-12-13-20(36-18)17-32-29(21-8-4-5-9-22(21)30(32)33)27-23-10-6-7-11-25(23)31-28(27)24-16-19(34-2)14-15-26(24)35-3/h4-16,29,31H,17H2,1-3H3/t29-/m1/s1
InChIKeyZKJZPLBAAKVJDM-GDLZYMKVSA-N
XLogP6.50
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168747
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044
(3S)-2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 7355435
2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 4021969
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41066035
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 40932184
(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031763
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031770
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one (CID 41168865) is (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one is COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2Cc2ccc(C)o2)c1.
What is the InChIKey of (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is ZKJZPLBAAKVJDM-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-18-12-13-20(36-18)17-32-29(21-8-4-5-9-22(21)30(32)33)27-23-10-6-7-11-25(23)31-28(27)24-16-19(34-2)14-15-26(24)35-3/h4-16,29,31H,17H2,1-3H3/t29-/m1/s1.
What are the key properties of (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 478.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 41168865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).