ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate

C34H38N2O4 — CID 68964883

IUPACethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C34H38N2O4/c1-5-39-32(37)22-35-33(38)31-21-25-20-24(23-10-13-26(14-11-23)34(2,3)4)12-19-30(25)36(31)27-15-17-29(18-16-27)40-28-8-6-7-9-28/h10-21,28H,5-9,22H2,1-4H3,(H,35,38)
InChIKeyBXMFCFSDBRVDAB-UHFFFAOYSA-N
MW538.69 g/mol
LogP7.21
Rot. Bonds8

About ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate

ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate (PubChem CID 68964883) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate
PubChem CID68964883
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Nameethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C34H38N2O4/c1-5-39-32(37)22-35-33(38)31-21-25-20-24(23-10-13-26(14-11-23)34(2,3)4)12-19-30(25)36(31)27-15-17-29(18-16-27)40-28-8-6-7-9-28/h10-21,28H,5-9,22H2,1-4H3,(H,35,38)
InChIKeyBXMFCFSDBRVDAB-UHFFFAOYSA-N
XLogP7.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid
CID 11497353
1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 66657557
1-tert-butyl-4-cyclohexyloxybenzene
CID 10466491
ethyl 1-(4-ethoxycarbonylphenyl)-5-methoxyindole-2-carboxylate
CID 15881356
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 66657717
(2R)-N-(4-cyclopentyloxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 100734929
1-tert-butyl-4-(4-ethylcyclohexyl)oxybenzene
CID 64764201
ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 67023644
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
ethyl 2-[6-(6-cyclopentyloxy-2-pyridinyl)naphthalen-2-yl]oxyacetate
CID 121447093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate (CID 68964883) is ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate?
The InChIKey is BXMFCFSDBRVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-5-39-32(37)22-35-33(38)31-21-25-20-24(23-10-13-26(14-11-23)34(2,3)4)12-19-30(25)36(31)27-15-17-29(18-16-27)40-28-8-6-7-9-28/h10-21,28H,5-9,22H2,1-4H3,(H,35,38).
What are the key properties of ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate?
ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate has a molecular weight of 538.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]amino]acetate is sourced from PubChem (CID 68964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).