4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one

C35H37N3O5 — CID 53464313

IUPAC4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
SMILESCOc1cc(C(CC(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C35H37N3O5/c1-20-33(24-10-6-8-12-27(24)36-20)22-14-15-38(31(39)18-22)32(40)19-26(34-21(2)37-28-13-9-7-11-25(28)34)23-16-29(41-3)35(43-5)30(17-23)42-4/h6-13,16-17,22,26,36-37H,14-15,18-19H2,1-5H3
InChIKeyGAGYDHLHHXOJSG-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.75
Rot. Bonds8

About 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one

4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one (PubChem CID 53464313) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one.

Molecular Properties

Compound Name4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
PubChem CID53464313
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Name4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
SMILESCOc1cc(C(CC(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C35H37N3O5/c1-20-33(24-10-6-8-12-27(24)36-20)22-14-15-38(31(39)18-22)32(40)19-26(34-21(2)37-28-13-9-7-11-25(28)34)23-16-29(41-3)35(43-5)30(17-23)42-4/h6-13,16-17,22,26,36-37H,14-15,18-19H2,1-5H3
InChIKeyGAGYDHLHHXOJSG-UHFFFAOYSA-N
XLogP6.75
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The IUPAC name of 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one (CID 53464313) is 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one.
What is the SMILES notation for 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The canonical SMILES for 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one is COc1cc(C(CC(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The InChIKey is GAGYDHLHHXOJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-20-33(24-10-6-8-12-27(24)36-20)22-14-15-38(31(39)18-22)32(40)19-26(34-21(2)37-28-13-9-7-11-25(28)34)23-16-29(41-3)35(43-5)30(17-23)42-4/h6-13,16-17,22,26,36-37H,14-15,18-19H2,1-5H3.
What are the key properties of 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one has a molecular weight of 579.70 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-indol-3-yl)-1-[3-(2-methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one is sourced from PubChem (CID 53464313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).