3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid

C26H32N4O9S2 — CID 174645675

IUPAC3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid
SMILESCOC(=O)C(CS(=O)(=O)Nc1ccc(OCc2c(C)n(C(=O)O)c3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H32N4O9S2/c1-18-22(21-6-4-5-7-23(21)30(18)26(32)33)16-39-20-10-8-19(9-11-20)27-41(36,37)17-24(25(31)38-2)28-12-14-29(15-13-28)40(3,34)35/h4-11,24,27H,12-17H2,1-3H3,(H,32,33)
InChIKeyKPOFGIMFQVAIJY-UHFFFAOYSA-N
MW608.70 g/mol
LogP1.92
Rot. Bonds10

About 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid

3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid (PubChem CID 174645675) has the molecular formula C26H32N4O9S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid
PubChem CID174645675
Molecular FormulaC26H32N4O9S2
Molecular Weight608.70 g/mol
Exact Mass608.16
IUPAC Name3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid
SMILESCOC(=O)C(CS(=O)(=O)Nc1ccc(OCc2c(C)n(C(=O)O)c3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H32N4O9S2/c1-18-22(21-6-4-5-7-23(21)30(18)26(32)33)16-39-20-10-8-19(9-11-20)27-41(36,37)17-24(25(31)38-2)28-12-14-29(15-13-28)40(3,34)35/h4-11,24,27H,12-17H2,1-3H3,(H,32,33)
InChIKeyKPOFGIMFQVAIJY-UHFFFAOYSA-N
XLogP1.92
TPSA164.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid?
The IUPAC name of 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid (CID 174645675) is 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid?
The canonical SMILES for 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid is COC(=O)C(CS(=O)(=O)Nc1ccc(OCc2c(C)n(C(=O)O)c3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid?
The InChIKey is KPOFGIMFQVAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O9S2/c1-18-22(21-6-4-5-7-23(21)30(18)26(32)33)16-39-20-10-8-19(9-11-20)27-41(36,37)17-24(25(31)38-2)28-12-14-29(15-13-28)40(3,34)35/h4-11,24,27H,12-17H2,1-3H3,(H,32,33).
What are the key properties of 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid?
3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid has a molecular weight of 608.70 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid is sourced from PubChem (CID 174645675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).