methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate

C26H25NO3 — CID 22570321

IUPACmethyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccccc1)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C26H25NO3/c1-29-26(28)22(14-19-8-4-2-5-9-19)16-23-15-21-17-24(12-13-25(21)27-23)30-18-20-10-6-3-7-11-20/h2-13,15,17,22,27H,14,16,18H2,1H3
InChIKeyHEIFVVMJXDIHMD-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.32
Rot. Bonds8

About methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate

methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate (PubChem CID 22570321) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
PubChem CID22570321
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccccc1)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C26H25NO3/c1-29-26(28)22(14-19-8-4-2-5-9-19)16-23-15-21-17-24(12-13-25(21)27-23)30-18-20-10-6-3-7-11-20/h2-13,15,17,22,27H,14,16,18H2,1H3
InChIKeyHEIFVVMJXDIHMD-UHFFFAOYSA-N
XLogP5.32
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-phenylmethoxy-1H-indol-2-yl)propan-2-amine
CID 10564721
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
bis(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11698527
methyl 2-amino-3-(5-methoxy-1H-indol-2-yl)propanoate
CID 68805241
2-hydroxy-1-(5-phenylmethoxy-1H-indol-2-yl)ethanone
CID 172736590
methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate
CID 22570317
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(2-methoxyphenyl)-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 10970353
N-methyl-N-[1-(5-phenylmethoxy-1H-indol-2-yl)propan-2-yl]buta-2,3-dien-1-amine
CID 10521534
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(6-methyl-1H-indol-2-yl)-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11625102

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate (CID 22570321) is methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate is COC(=O)C(Cc1ccccc1)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.
What is the InChIKey of methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate?
The InChIKey is HEIFVVMJXDIHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-29-26(28)22(14-19-8-4-2-5-9-19)16-23-15-21-17-24(12-13-25(21)27-23)30-18-20-10-6-3-7-11-20/h2-13,15,17,22,27H,14,16,18H2,1H3.
What are the key properties of methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate?
methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate is sourced from PubChem (CID 22570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).