ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

C24H28ClN3O3 — CID 45112462

IUPACethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)23-16-18-15-21(7-8-22(18)26-23)31-14-4-9-27-10-12-28(13-11-27)20-6-3-5-19(25)17-20/h3,5-8,15-17,26H,2,4,9-14H2,1H3
InChIKeyQSFMQTFAVWMEGW-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.59
Rot. Bonds8

About ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 45112462) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID45112462
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Nameethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)23-16-18-15-21(7-8-22(18)26-23)31-14-4-9-27-10-12-28(13-11-27)20-6-3-5-19(25)17-20/h3,5-8,15-17,26H,2,4,9-14H2,1H3
InChIKeyQSFMQTFAVWMEGW-UHFFFAOYSA-N
XLogP4.59
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 4921
Abecarnil
CID 65914
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CID 121926
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
Ethyl 5-methoxyindole-2-carboxylate
CID 20926
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
Indomethacin Morpholinylamide
CID 2415
Gedocarnil
CID 219095
4-(Acetylamino)phenyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 50204
Vegfr-2-IN-9
CID 5329372
3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (CID 45112462) is ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is QSFMQTFAVWMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-30-24(29)23-16-18-15-21(7-8-22(18)26-23)31-14-4-9-27-10-12-28(13-11-27)20-6-3-5-19(25)17-20/h3,5-8,15-17,26H,2,4,9-14H2,1H3.
What are the key properties of ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).