(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

C29H30N2O3 — CID 41031763

IUPAC(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12
InChIInChI=1S/C29H30N2O3/c1-5-6-17-31-28(20-11-7-8-12-21(20)29(31)32)26-22-13-9-10-14-24(22)30(2)27(26)23-18-19(33-3)15-16-25(23)34-4/h7-16,18,28H,5-6,17H2,1-4H3/t28-/m1/s1
InChIKeyCFGWKCNHMRLYEG-MUUNZHRXSA-N
MW454.57 g/mol
LogP6.21
Rot. Bonds7

About (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (PubChem CID 41031763) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
PubChem CID41031763
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12
InChIInChI=1S/C29H30N2O3/c1-5-6-17-31-28(20-11-7-8-12-21(20)29(31)32)26-22-13-9-10-14-24(22)30(2)27(26)23-18-19(33-3)15-16-25(23)34-4/h7-16,18,28H,5-6,17H2,1-4H3/t28-/m1/s1
InChIKeyCFGWKCNHMRLYEG-MUUNZHRXSA-N
XLogP6.21
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031770
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168747
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
CID 70680899
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789
(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168865
3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
CID 3647284
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044

Frequently Asked Questions

What is the IUPAC name of (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (CID 41031763) is (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12.
What is the InChIKey of (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The InChIKey is CFGWKCNHMRLYEG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-6-17-31-28(20-11-7-8-12-21(20)29(31)32)26-22-13-9-10-14-24(22)30(2)27(26)23-18-19(33-3)15-16-25(23)34-4/h7-16,18,28H,5-6,17H2,1-4H3/t28-/m1/s1.
What are the key properties of (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one has a molecular weight of 454.57 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41031763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).