sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C19H15ClNNaO4 — CID 23675763

IUPACsodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C19H16ClNO4.Na/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyJMHRGKDWGWORNU-UHFFFAOYSA-M
MW379.78 g/mol
LogP-0.40
Rot. Bonds4

About sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 23675763) has the molecular formula C19H15ClNNaO4 and a molecular weight of 379.78 g/mol. Its IUPAC name is sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID23675763
Molecular FormulaC19H15ClNNaO4
Molecular Weight379.78 g/mol
Exact Mass379.06
IUPAC Namesodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C19H16ClNO4.Na/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyJMHRGKDWGWORNU-UHFFFAOYSA-M
XLogP-0.40
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 23675763) is sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is JMHRGKDWGWORNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClNO4.Na/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 379.78 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 23675763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).