3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate

C14H13ClNO3- — CID 18676458

IUPAC3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate
SMILESCn1cc(C(=O)CCCCl)c2cc(C(=O)[O-])ccc21
InChIInChI=1S/C14H14ClNO3/c1-16-8-11(13(17)3-2-6-15)10-7-9(14(18)19)4-5-12(10)16/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)/p-1
InChIKeyDMPXRAVGMAELDS-UHFFFAOYSA-M
MW278.72 g/mol
LogP1.74
Rot. Bonds5

About 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate

3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate (PubChem CID 18676458) has the molecular formula C14H13ClNO3- and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate.

Molecular Properties

Compound Name3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate
PubChem CID18676458
Molecular FormulaC14H13ClNO3-
Molecular Weight278.72 g/mol
Exact Mass278.06
IUPAC Name3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate
SMILESCn1cc(C(=O)CCCCl)c2cc(C(=O)[O-])ccc21
InChIInChI=1S/C14H14ClNO3/c1-16-8-11(13(17)3-2-6-15)10-7-9(14(18)19)4-5-12(10)16/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)/p-1
InChIKeyDMPXRAVGMAELDS-UHFFFAOYSA-M
XLogP1.74
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate?
The IUPAC name of 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate (CID 18676458) is 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate.
What is the SMILES notation for 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate?
The canonical SMILES for 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate is Cn1cc(C(=O)CCCCl)c2cc(C(=O)[O-])ccc21.
What is the InChIKey of 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate?
The InChIKey is DMPXRAVGMAELDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClNO3/c1-16-8-11(13(17)3-2-6-15)10-7-9(14(18)19)4-5-12(10)16/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)/p-1.
What are the key properties of 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate?
3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate has a molecular weight of 278.72 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate is sourced from PubChem (CID 18676458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).