2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione

C29H28N2O4 — CID 14873552

IUPAC2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H28N2O4/c1-19-25-18-22(35-3)14-15-26(25)30(27(19)20-10-12-21(34-2)13-11-20)16-6-7-17-31-28(32)23-8-4-5-9-24(23)29(31)33/h4-5,8-15,18H,6-7,16-17H2,1-3H3
InChIKeyQRNOTWGJYLSJDN-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.71
Rot. Bonds8

About 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione

2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 14873552) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
PubChem CID14873552
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H28N2O4/c1-19-25-18-22(35-3)14-15-26(25)30(27(19)20-10-12-21(34-2)13-11-20)16-6-7-17-31-28(32)23-8-4-5-9-24(23)29(31)33/h4-5,8-15,18H,6-7,16-17H2,1-3H3
InChIKeyQRNOTWGJYLSJDN-UHFFFAOYSA-N
XLogP5.71
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
CID 139615904
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
CID 15285894
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
CID 18679830
1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
CID 15925636
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methylpropane-1-sulfonamide
CID 15285893
6-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 14873569
6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 22079874
2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione
CID 68518411
ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
CID 54530257
2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
CID 53475925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione (CID 14873552) is 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione is COc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is QRNOTWGJYLSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19-25-18-22(35-3)14-15-26(25)30(27(19)20-10-12-21(34-2)13-11-20)16-6-7-17-31-28(32)23-8-4-5-9-24(23)29(31)33/h4-5,8-15,18H,6-7,16-17H2,1-3H3.
What are the key properties of 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione?
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 468.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 14873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).