6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid

C25H27ClN2O5 — CID 142660572

IUPAC6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid
SMILESCOc1ccc2c(c1)c(N(CCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c1-16-24(27(17(2)29)14-6-4-5-7-23(30)31)21-15-20(33-3)12-13-22(21)28(16)25(32)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14H2,1-3H3,(H,30,31)
InChIKeyLVKOWZYMSPJGST-UHFFFAOYSA-N
MW470.95 g/mol
LogP5.30
Rot. Bonds9

About 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid

6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid (PubChem CID 142660572) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid
PubChem CID142660572
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid
SMILESCOc1ccc2c(c1)c(N(CCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c1-16-24(27(17(2)29)14-6-4-5-7-23(30)31)21-15-20(33-3)12-13-22(21)28(16)25(32)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14H2,1-3H3,(H,30,31)
InChIKeyLVKOWZYMSPJGST-UHFFFAOYSA-N
XLogP5.30
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 55.30
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 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid?
The IUPAC name of 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid (CID 142660572) is 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid?
The canonical SMILES for 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid is COc1ccc2c(c1)c(N(CCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid?
The InChIKey is LVKOWZYMSPJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-16-24(27(17(2)29)14-6-4-5-7-23(30)31)21-15-20(33-3)12-13-22(21)28(16)25(32)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14H2,1-3H3,(H,30,31).
What are the key properties of 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid?
6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid has a molecular weight of 470.95 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]hexanoic acid is sourced from PubChem (CID 142660572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).