3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole

C34H33N3O — CID 158983828

IUPAC3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCc3nc(CCc4ccc5c(c4)C=CC5)cc(Cc4ccccc4)n3)c2c1
InChIInChI=1S/C34H33N3O/c1-38-31-17-18-33-32(22-31)28(23-35-33)11-6-12-34-36-29(21-30(37-34)20-24-7-3-2-4-8-24)16-14-25-13-15-26-9-5-10-27(26)19-25/h2-5,7-8,10,13,15,17-19,21-23,35H,6,9,11-12,14,16,20H2,1H3
InChIKeyJPIAMZJRSAGKAQ-UHFFFAOYSA-N
MW499.66 g/mol
LogP7.09
Rot. Bonds10

About 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole

3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole (PubChem CID 158983828) has the molecular formula C34H33N3O and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole
PubChem CID158983828
Molecular FormulaC34H33N3O
Molecular Weight499.66 g/mol
Exact Mass499.26
IUPAC Name3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCc3nc(CCc4ccc5c(c4)C=CC5)cc(Cc4ccccc4)n3)c2c1
InChIInChI=1S/C34H33N3O/c1-38-31-17-18-33-32(22-31)28(23-35-33)11-6-12-34-36-29(21-30(37-34)20-24-7-3-2-4-8-24)16-14-25-13-15-26-9-5-10-27(26)19-25/h2-5,7-8,10,13,15,17-19,21-23,35H,6,9,11-12,14,16,20H2,1H3
InChIKeyJPIAMZJRSAGKAQ-UHFFFAOYSA-N
XLogP7.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole with MolForge

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Related Compounds

5-ethoxy-3-[3-[4-[(2-methyl-3H-inden-5-yl)methyl]pyrimidin-2-yl]propyl]-1H-indole
CID 158846169
3-methyl-5-phenylmethoxy-1H-indole;5-phenylmethoxy-1H-indene
CID 165040105
5-[[2-[3-(5-methoxy-1H-indol-3-yl)propyl]pyrimidin-4-yl]methyl]-1,2-dimethylbenzimidazole
CID 160683674
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenylethanamine
CID 25219438
N-methyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-amine
CID 83968706
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 2972714
3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
CID 24741331
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274281

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole (CID 158983828) is 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(CCCc3nc(CCc4ccc5c(c4)C=CC5)cc(Cc4ccccc4)n3)c2c1.
What is the InChIKey of 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole?
The InChIKey is JPIAMZJRSAGKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O/c1-38-31-17-18-33-32(22-31)28(23-35-33)11-6-12-34-36-29(21-30(37-34)20-24-7-3-2-4-8-24)16-14-25-13-15-26-9-5-10-27(26)19-25/h2-5,7-8,10,13,15,17-19,21-23,35H,6,9,11-12,14,16,20H2,1H3.
What are the key properties of 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole?
3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole has a molecular weight of 499.66 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-benzyl-6-[2-(1H-inden-5-yl)ethyl]pyrimidin-2-yl]propyl]-5-methoxy-1H-indole is sourced from PubChem (CID 158983828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).