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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Related Compounds

ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
CID 23577140
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
CID 67389605
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 69363280
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
CID 66989065
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 173068422

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).