ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate

C24H29NO3 — CID 142136114

IUPACethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(CCO)ccc2n1C
InChIInChI=1S/C24H29NO3/c1-6-28-23(27)22-21(17-8-10-18(11-9-17)24(2,3)4)19-15-16(13-14-26)7-12-20(19)25(22)5/h7-12,15,26H,6,13-14H2,1-5H3
InChIKeyCKEKPBJTCHPTDX-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.85
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate

ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate (PubChem CID 142136114) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
PubChem CID142136114
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nameethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(CCO)ccc2n1C
InChIInChI=1S/C24H29NO3/c1-6-28-23(27)22-21(17-8-10-18(11-9-17)24(2,3)4)19-15-16(13-14-26)7-12-20(19)25(22)5/h7-12,15,26H,6,13-14H2,1-5H3
InChIKeyCKEKPBJTCHPTDX-UHFFFAOYSA-N
XLogP4.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
CID 142136275
(Z)-but-2-ene;ethane;ethyl 3-(4-tert-butylphenyl)-5-cyclopent-2-en-1-yl-1-ethylindole-2-carboxylate;(E)-prop-1-en-1-ol
CID 142136210
5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene
CID 142136239
diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
CID 142725662
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11743549
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate (CID 142136114) is ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2cc(CCO)ccc2n1C.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate?
The InChIKey is CKEKPBJTCHPTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-6-28-23(27)22-21(17-8-10-18(11-9-17)24(2,3)4)19-15-16(13-14-26)7-12-20(19)25(22)5/h7-12,15,26H,6,13-14H2,1-5H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate?
ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 142136114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).