ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate

C25H26ClNO3S — CID 70295309

IUPACethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate
SMILESCCCCOc1ccc2c(CC(=O)OCC)cn(Cc3csc4ccc(Cl)cc34)c2c1
InChIInChI=1S/C25H26ClNO3S/c1-3-5-10-30-20-7-8-21-17(11-25(28)29-4-2)14-27(23(21)13-20)15-18-16-31-24-9-6-19(26)12-22(18)24/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3
InChIKeyBHTFPOIACQVROR-UHFFFAOYSA-N
MW456.01 g/mol
LogP6.84
Rot. Bonds9

About ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate

ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate (PubChem CID 70295309) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate
PubChem CID70295309
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate
SMILESCCCCOc1ccc2c(CC(=O)OCC)cn(Cc3csc4ccc(Cl)cc34)c2c1
InChIInChI=1S/C25H26ClNO3S/c1-3-5-10-30-20-7-8-21-17(11-25(28)29-4-2)14-27(23(21)13-20)15-18-16-31-24-9-6-19(26)12-22(18)24/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3
InChIKeyBHTFPOIACQVROR-UHFFFAOYSA-N
XLogP6.84
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 56.84
H-Bond Donors ≤ 50
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 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate (CID 70295309) is ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate is CCCCOc1ccc2c(CC(=O)OCC)cn(Cc3csc4ccc(Cl)cc34)c2c1.
What is the InChIKey of ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate?
The InChIKey is BHTFPOIACQVROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S/c1-3-5-10-30-20-7-8-21-17(11-25(28)29-4-2)14-27(23(21)13-20)15-18-16-31-24-9-6-19(26)12-22(18)24/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3.
What are the key properties of ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate?
ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate has a molecular weight of 456.01 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetate is sourced from PubChem (CID 70295309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).