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

C24H28ClN3O3 — CID 45112461

IUPACethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-17-18-16-19(8-9-21(18)26-22)31-15-5-10-27-11-13-28(14-12-27)23-7-4-3-6-20(23)25/h3-4,6-9,16-17,26H,2,5,10-15H2,1H3
InChIKeySMSZLRCQJFZZDC-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.59
Rot. Bonds8

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

ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 45112461) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID45112461
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Nameethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-17-18-16-19(8-9-21(18)26-22)31-15-5-10-27-11-13-28(14-12-27)23-7-4-3-6-20(23)25/h3-4,6-9,16-17,26H,2,5,10-15H2,1H3
InChIKeySMSZLRCQJFZZDC-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (CID 45112461) is ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is SMSZLRCQJFZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-17-18-16-19(8-9-21(18)26-22)31-15-5-10-27-11-13-28(14-12-27)23-7-4-3-6-20(23)25/h3-4,6-9,16-17,26H,2,5,10-15H2,1H3.
What are the key properties of ethyl 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).