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

C27H29NO3 — CID 22134803

IUPACethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1
InChIInChI=1S/C27H29NO3/c1-2-31-26(30)24-12-21-10-19(3-5-23(21)28-24)20-4-6-25(29)22(11-20)27-13-16-7-17(14-27)9-18(8-16)15-27/h3-6,10-12,16-18,28-29H,2,7-9,13-15H2,1H3
InChIKeyDXOYTHHWHQCBKV-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.18
Rot. Bonds4

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

ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate (PubChem CID 22134803) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
PubChem CID22134803
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1
InChIInChI=1S/C27H29NO3/c1-2-31-26(30)24-12-21-10-19(3-5-23(21)28-24)20-4-6-25(29)22(11-20)27-13-16-7-17(14-27)9-18(8-16)15-27/h3-6,10-12,16-18,28-29H,2,7-9,13-15H2,1H3
InChIKeyDXOYTHHWHQCBKV-UHFFFAOYSA-N
XLogP6.18
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate (CID 22134803) is ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate?
The InChIKey is DXOYTHHWHQCBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-31-26(30)24-12-21-10-19(3-5-23(21)28-24)20-4-6-25(29)22(11-20)27-13-16-7-17(14-27)9-18(8-16)15-27/h3-6,10-12,16-18,28-29H,2,7-9,13-15H2,1H3.
What are the key properties of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate?
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 22134803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).