methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate

C38H43N3O8S — CID 67745382

IUPACmethyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(C(c2c[nH]c3ccc(C(=O)NCC4CCCC4)cc23)C(C)C(=O)N(C)C)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H43N3O8S/c1-23(37(44)41(2)3)33(30-22-39-31-18-16-26(19-29(30)31)36(43)40-21-24-11-9-10-12-24)28-17-15-25(20-32(28)48-4)34(42)35(38(45)49-5)50(46,47)27-13-7-6-8-14-27/h6-8,13-20,22-24,33,35,39H,9-12,21H2,1-5H3,(H,40,43)
InChIKeyCQGFEVUENDCKAW-UHFFFAOYSA-N
MW701.84 g/mol
LogP5.15
Rot. Bonds13

About methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate

methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate (PubChem CID 67745382) has the molecular formula C38H43N3O8S and a molecular weight of 701.84 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate
PubChem CID67745382
Molecular FormulaC38H43N3O8S
Molecular Weight701.84 g/mol
Exact Mass701.28
IUPAC Namemethyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(C(c2c[nH]c3ccc(C(=O)NCC4CCCC4)cc23)C(C)C(=O)N(C)C)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H43N3O8S/c1-23(37(44)41(2)3)33(30-22-39-31-18-16-26(19-29(30)31)36(43)40-21-24-11-9-10-12-24)28-17-15-25(20-32(28)48-4)34(42)35(38(45)49-5)50(46,47)27-13-7-6-8-14-27/h6-8,13-20,22-24,33,35,39H,9-12,21H2,1-5H3,(H,40,43)
InChIKeyCQGFEVUENDCKAW-UHFFFAOYSA-N
XLogP5.15
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate (CID 67745382) is methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate is COC(=O)C(C(=O)c1ccc(C(c2c[nH]c3ccc(C(=O)NCC4CCCC4)cc23)C(C)C(=O)N(C)C)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate?
The InChIKey is CQGFEVUENDCKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O8S/c1-23(37(44)41(2)3)33(30-22-39-31-18-16-26(19-29(30)31)36(43)40-21-24-11-9-10-12-24)28-17-15-25(20-32(28)48-4)34(42)35(38(45)49-5)50(46,47)27-13-7-6-8-14-27/h6-8,13-20,22-24,33,35,39H,9-12,21H2,1-5H3,(H,40,43).
What are the key properties of methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate?
methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate has a molecular weight of 701.84 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-[4-[1-[5-(cyclopentylmethylcarbamoyl)-1H-indol-3-yl]-3-(dimethylamino)-2-methyl-3-oxopropyl]-3-methoxyphenyl]-3-oxopropanoate is sourced from PubChem (CID 67745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).