2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid

C24H24ClNO4S — CID 70293994

IUPAC2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid
SMILESCCCCOc1cc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2cc1OC
InChIInChI=1S/C24H24ClNO4S/c1-3-4-7-30-22-10-18-15(8-24(27)28)12-26(20(18)11-21(22)29-2)13-16-14-31-23-6-5-17(25)9-19(16)23/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,27,28)
InChIKeyCBJAGKOYKRYTMC-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.37
Rot. Bonds9

About 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid

2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid (PubChem CID 70293994) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid
PubChem CID70293994
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid
SMILESCCCCOc1cc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2cc1OC
InChIInChI=1S/C24H24ClNO4S/c1-3-4-7-30-22-10-18-15(8-24(27)28)12-26(20(18)11-21(22)29-2)13-16-14-31-23-6-5-17(25)9-19(16)23/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,27,28)
InChIKeyCBJAGKOYKRYTMC-UHFFFAOYSA-N
XLogP6.37
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.37
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 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid (CID 70293994) is 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid is CCCCOc1cc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2cc1OC.
What is the InChIKey of 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid?
The InChIKey is CBJAGKOYKRYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-3-4-7-30-22-10-18-15(8-24(27)28)12-26(20(18)11-21(22)29-2)13-16-14-31-23-6-5-17(25)9-19(16)23/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid?
2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid has a molecular weight of 457.98 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-methoxyindol-3-yl]acetic acid is sourced from PubChem (CID 70293994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).