ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate

C33H30ClNO4 — CID 68666852

IUPACethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2cccc(OCc3ccccc3)c2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C33H30ClNO4/c1-2-38-32(37)33(20-27-12-11-26(19-28(27)21-33)25-13-15-29(34)16-14-25)35-31(36)18-24-9-6-10-30(17-24)39-22-23-7-4-3-5-8-23/h3-17,19H,2,18,20-22H2,1H3,(H,35,36)
InChIKeyBBQUOTHMQSOLGJ-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.35
Rot. Bonds9

About ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate

ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68666852) has the molecular formula C33H30ClNO4 and a molecular weight of 540.06 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID68666852
Molecular FormulaC33H30ClNO4
Molecular Weight540.06 g/mol
Exact Mass539.19
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2cccc(OCc3ccccc3)c2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C33H30ClNO4/c1-2-38-32(37)33(20-27-12-11-26(19-28(27)21-33)25-13-15-29(34)16-14-25)35-31(36)18-24-9-6-10-30(17-24)39-22-23-7-4-3-5-8-23/h3-17,19H,2,18,20-22H2,1H3,(H,35,36)
InChIKeyBBQUOTHMQSOLGJ-UHFFFAOYSA-N
XLogP6.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-acetyl-5-(4-chlorophenyl)-1,3-dihydroinden-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 71161157
ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68667246
ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
CID 68666879
5-(4-chlorophenyl)-2-[[2-[4-[(3-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335856
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-5-(4-methoxyphenyl)-1,3-dihydroindene-2-carboxylate
CID 68666302
2-[[5-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carbonyl]amino]acetic acid
CID 59335621
5-(4-chlorophenyl)-2-[[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335787
5-(4-chlorophenyl)-2-[[2-[4-[(2-methyl-1,3-oxazol-4-yl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335670
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
2-[3-[(4-chlorophenyl)methoxy]phenyl]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506352
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate (CID 68666852) is ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)Cc2cccc(OCc3ccccc3)c2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is BBQUOTHMQSOLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO4/c1-2-38-32(37)33(20-27-12-11-26(19-28(27)21-33)25-13-15-29(34)16-14-25)35-31(36)18-24-9-6-10-30(17-24)39-22-23-7-4-3-5-8-23/h3-17,19H,2,18,20-22H2,1H3,(H,35,36).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).