methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate

C34H37N3O7S — CID 15013736

IUPACmethyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H37N3O7S/c1-43-31-19-24(34(40)36-45(41,42)28-10-4-3-5-11-28)12-13-26(31)22-37-21-25(14-17-33(39)44-2)29-16-15-27(20-30(29)37)35-32(38)18-23-8-6-7-9-23/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyGNAGCHDBNUUUDT-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.44
Rot. Bonds12

About methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate

methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate (PubChem CID 15013736) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate
PubChem CID15013736
Molecular FormulaC34H37N3O7S
Molecular Weight631.75 g/mol
Exact Mass631.24
IUPAC Namemethyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C34H37N3O7S/c1-43-31-19-24(34(40)36-45(41,42)28-10-4-3-5-11-28)12-13-26(31)22-37-21-25(14-17-33(39)44-2)29-16-15-27(20-30(29)37)35-32(38)18-23-8-6-7-9-23/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyGNAGCHDBNUUUDT-UHFFFAOYSA-N
XLogP5.44
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate (CID 15013736) is methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate is COC(=O)CCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12.
What is the InChIKey of methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate?
The InChIKey is GNAGCHDBNUUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-43-31-19-24(34(40)36-45(41,42)28-10-4-3-5-11-28)12-13-26(31)22-37-21-25(14-17-33(39)44-2)29-16-15-27(20-30(29)37)35-32(38)18-23-8-6-7-9-23/h3-5,10-13,15-16,19-21,23H,6-9,14,17-18,22H2,1-2H3,(H,35,38)(H,36,40).
What are the key properties of methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate?
methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate has a molecular weight of 631.75 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoate is sourced from PubChem (CID 15013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).