ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate

C34H35NO3 — CID 22134793

IUPACethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1
InChIInChI=1S/C34H35NO3/c1-2-37-33(36)31-17-28-15-26(8-10-30(28)35-31)27-9-11-32(38-21-22-6-4-3-5-7-22)29(16-27)34-18-23-12-24(19-34)14-25(13-23)20-34/h3-11,15-17,23-25,35H,2,12-14,18-21H2,1H3
InChIKeyYYXMUKSGFDZQGV-UHFFFAOYSA-N
MW505.66 g/mol
LogP8.06
Rot. Bonds7

About ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate

ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate (PubChem CID 22134793) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
PubChem CID22134793
Molecular FormulaC34H35NO3
Molecular Weight505.66 g/mol
Exact Mass505.26
IUPAC Nameethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1
InChIInChI=1S/C34H35NO3/c1-2-37-33(36)31-17-28-15-26(8-10-30(28)35-31)27-9-11-32(38-21-22-6-4-3-5-7-22)29(16-27)34-18-23-12-24(19-34)14-25(13-23)20-34/h3-11,15-17,23-25,35H,2,12-14,18-21H2,1H3
InChIKeyYYXMUKSGFDZQGV-UHFFFAOYSA-N
XLogP8.06
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate (CID 22134793) is ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate?
The InChIKey is YYXMUKSGFDZQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO3/c1-2-37-33(36)31-17-28-15-26(8-10-30(28)35-31)27-9-11-32(38-21-22-6-4-3-5-7-22)29(16-27)34-18-23-12-24(19-34)14-25(13-23)20-34/h3-11,15-17,23-25,35H,2,12-14,18-21H2,1H3.
What are the key properties of ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate?
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 22134793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).