bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)

C50H48Cl2N6O8 — CID 139145663

IUPACbis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc(N)[nH+]c1.Cc1ccc(N)[nH+]c1
InChIInChI=1S/2C19H16ClNO4.2C6H8N2/c2*1-11-15(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;2*1-5-2-3-6(7)8-4-5/h2*3-9H,10H2,1-2H3,(H,22,23);2*2-4H,1H3,(H2,7,8)
InChIKeyAOCPSTXSPVYDOB-UHFFFAOYSA-N
MW931.87 g/mol
LogP5.97
Rot. Bonds8

About bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)

bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine) (PubChem CID 139145663) has the molecular formula C50H48Cl2N6O8 and a molecular weight of 931.87 g/mol. Its IUPAC name is bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine).

Molecular Properties

Compound Namebis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)
PubChem CID139145663
Molecular FormulaC50H48Cl2N6O8
Molecular Weight931.87 g/mol
Exact Mass930.29
IUPAC Namebis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)
SMILESCOc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc(N)[nH+]c1.Cc1ccc(N)[nH+]c1
InChIInChI=1S/2C19H16ClNO4.2C6H8N2/c2*1-11-15(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;2*1-5-2-3-6(7)8-4-5/h2*3-9H,10H2,1-2H3,(H,22,23);2*2-4H,1H3,(H2,7,8)
InChIKeyAOCPSTXSPVYDOB-UHFFFAOYSA-N
XLogP5.97
TPSA223.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.87
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)?
The IUPAC name of bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine) (CID 139145663) is bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine).
What is the SMILES notation for bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)?
The canonical SMILES for bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine) is COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc(N)[nH+]c1.Cc1ccc(N)[nH+]c1.
What is the InChIKey of bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)?
The InChIKey is AOCPSTXSPVYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16ClNO4.2C6H8N2/c2*1-11-15(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;2*1-5-2-3-6(7)8-4-5/h2*3-9H,10H2,1-2H3,(H,22,23);2*2-4H,1H3,(H2,7,8).
What are the key properties of bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine)?
bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine) has a molecular weight of 931.87 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(5-methylpyridin-1-ium-2-amine) is sourced from PubChem (CID 139145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).