3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide

C32H37N3O5S — CID 14882632

IUPAC3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIInChI=1S/C32H37N3O5S/c1-6-15-33-31(36)22(3)16-23-11-14-28-27(17-23)26(20-35(28)4)18-24-12-13-25(19-29(24)40-5)32(37)34-41(38,39)30-10-8-7-9-21(30)2/h7-14,17,19-20,22H,6,15-16,18H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyRYDGTGFLFYDMNG-UHFFFAOYSA-N
MW575.73 g/mol
LogP4.91
Rot. Bonds11

About 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide

3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14882632) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14882632
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIInChI=1S/C32H37N3O5S/c1-6-15-33-31(36)22(3)16-23-11-14-28-27(17-23)26(20-35(28)4)18-24-12-13-25(19-29(24)40-5)32(37)34-41(38,39)30-10-8-7-9-21(30)2/h7-14,17,19-20,22H,6,15-16,18H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyRYDGTGFLFYDMNG-UHFFFAOYSA-N
XLogP4.91
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (CID 14882632) is 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is CCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C.
What is the InChIKey of 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is RYDGTGFLFYDMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-6-15-33-31(36)22(3)16-23-11-14-28-27(17-23)26(20-35(28)4)18-24-12-13-25(19-29(24)40-5)32(37)34-41(38,39)30-10-8-7-9-21(30)2/h7-14,17,19-20,22H,6,15-16,18H2,1-5H3,(H,33,36)(H,34,37).
What are the key properties of 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 575.73 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14882632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).