2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

C25H22N2O6S — CID 25211876

IUPAC2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIInChI=1S/C25H22N2O6S/c1-15-7-8-21(20(13-15)25(29)30)26-24(28)17-5-4-6-18(14-17)34(31,32)27-12-11-19-16(2)23(33-3)10-9-22(19)27/h4-14H,1-3H3,(H,26,28)(H,29,30)
InChIKeyLYXBTAXWNCLYLA-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.45
Rot. Bonds6

About 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (PubChem CID 25211876) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
PubChem CID25211876
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIInChI=1S/C25H22N2O6S/c1-15-7-8-21(20(13-15)25(29)30)26-24(28)17-5-4-6-18(14-17)34(31,32)27-12-11-19-16(2)23(33-3)10-9-22(19)27/h4-14H,1-3H3,(H,26,28)(H,29,30)
InChIKeyLYXBTAXWNCLYLA-UHFFFAOYSA-N
XLogP4.45
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (CID 25211876) is 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C.
What is the InChIKey of 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The InChIKey is LYXBTAXWNCLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-15-7-8-21(20(13-15)25(29)30)26-24(28)17-5-4-6-18(14-17)34(31,32)27-12-11-19-16(2)23(33-3)10-9-22(19)27/h4-14H,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid has a molecular weight of 478.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methoxy-4-methylindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25211876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).