5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole

C28H29N3O — CID 158846169

IUPAC5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole
SMILESCCOc1ccc2[nH]cc(CCCc3nccc(Cc4ccc5c(c4)CC(C)=C5)n3)c2c1
InChIInChI=1S/C28H29N3O/c1-3-32-25-9-10-27-26(17-25)22(18-30-27)5-4-6-28-29-12-11-24(31-28)16-20-7-8-21-13-19(2)14-23(21)15-20/h7-13,15,17-18,30H,3-6,14,16H2,1-2H3
InChIKeyIYWBZAZTZPVTEK-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.08
Rot. Bonds8

About 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole

5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole (PubChem CID 158846169) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole.

Molecular Properties

Compound Name5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole
PubChem CID158846169
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole
SMILESCCOc1ccc2[nH]cc(CCCc3nccc(Cc4ccc5c(c4)CC(C)=C5)n3)c2c1
InChIInChI=1S/C28H29N3O/c1-3-32-25-9-10-27-26(17-25)22(18-30-27)5-4-6-28-29-12-11-24(31-28)16-20-7-8-21-13-19(2)14-23(21)15-20/h7-13,15,17-18,30H,3-6,14,16H2,1-2H3
InChIKeyIYWBZAZTZPVTEK-UHFFFAOYSA-N
XLogP6.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole?
The IUPAC name of 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole (CID 158846169) is 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole.
What is the SMILES notation for 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole?
The canonical SMILES for 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole is CCOc1ccc2[nH]cc(CCCc3nccc(Cc4ccc5c(c4)CC(C)=C5)n3)c2c1.
What is the InChIKey of 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole?
The InChIKey is IYWBZAZTZPVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-3-32-25-9-10-27-26(17-25)22(18-30-27)5-4-6-28-29-12-11-24(31-28)16-20-7-8-21-13-19(2)14-23(21)15-20/h7-13,15,17-18,30H,3-6,14,16H2,1-2H3.
What are the key properties of 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole?
5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole has a molecular weight of 423.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole is sourced from PubChem (CID 158846169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).