ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate

C33H37ClN2O4 — CID 70231609

IUPACethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2ccc(NCc3ccc(CC)cc3)c(OC(Cl)CC)c2)c2ccccc21
InChIInChI=1S/C33H37ClN2O4/c1-4-23-13-15-24(16-14-23)21-35-28-18-17-25(20-30(28)40-31(34)5-2)33(38)27-22-36(19-9-12-32(37)39-6-3)29-11-8-7-10-26(27)29/h7-8,10-11,13-18,20,22,31,35H,4-6,9,12,19,21H2,1-3H3
InChIKeyKXXLLBAICODHDC-UHFFFAOYSA-N
MW561.12 g/mol
LogP7.74
Rot. Bonds14

About ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate (PubChem CID 70231609) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate
PubChem CID70231609
Molecular FormulaC33H37ClN2O4
Molecular Weight561.12 g/mol
Exact Mass560.24
IUPAC Nameethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2ccc(NCc3ccc(CC)cc3)c(OC(Cl)CC)c2)c2ccccc21
InChIInChI=1S/C33H37ClN2O4/c1-4-23-13-15-24(16-14-23)21-35-28-18-17-25(20-30(28)40-31(34)5-2)33(38)27-22-36(19-9-12-32(37)39-6-3)29-11-8-7-10-26(27)29/h7-8,10-11,13-18,20,22,31,35H,4-6,9,12,19,21H2,1-3H3
InChIKeyKXXLLBAICODHDC-UHFFFAOYSA-N
XLogP7.74
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
1-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}ethanone
CID 951647
4-(3-Acetylindol-1-yl)-3-methoxybenzamide
CID 16066440
4-[3-[3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085545
methyl 1-(2-phenoxyethyl)-1H-indole-3-carboxylate
CID 951764
[2-(2-ethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492795
4-[3-[4-[(4-Methylphenyl)methoxy]-3-[3-[4-(2-propoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085560
4-[3-[4-[(4-Ethylphenyl)methoxy]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085563
4-[3-[3-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085571
4-[3-[3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085580
4-[3-[3-[3-[4-(2-Ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
CID 23224182
4-(3-{4-[1-(4-Propyl-phenoxy)-ethyl]-benzoyl}-indol-1-yl)-butyric acid
CID 44275112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate (CID 70231609) is ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2ccc(NCc3ccc(CC)cc3)c(OC(Cl)CC)c2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate?
The InChIKey is KXXLLBAICODHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-4-23-13-15-24(16-14-23)21-35-28-18-17-25(20-30(28)40-31(34)5-2)33(38)27-22-36(19-9-12-32(37)39-6-3)29-11-8-7-10-26(27)29/h7-8,10-11,13-18,20,22,31,35H,4-6,9,12,19,21H2,1-3H3.
What are the key properties of ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate?
ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate has a molecular weight of 561.12 g/mol, XLogP of 7.74, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(1-chloropropoxy)-4-[(4-ethylphenyl)methylamino]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 70231609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).