methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate

C31H31N3O8S — CID 14753018

IUPACmethyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cn2ncc3ccc(NC(=O)OC4CCCC4)cc32)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N3O8S/c1-40-27-16-20(28(35)29(30(36)41-2)43(38,39)25-10-4-3-5-11-25)12-13-22(27)19-34-26-17-23(15-14-21(26)18-32-34)33-31(37)42-24-8-6-7-9-24/h3-5,10-18,24,29H,6-9,19H2,1-2H3,(H,33,37)
InChIKeyCDMNZNNPWJEINU-UHFFFAOYSA-N
MW605.67 g/mol
LogP4.78
Rot. Bonds10

About methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate

methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate (PubChem CID 14753018) has the molecular formula C31H31N3O8S and a molecular weight of 605.67 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate
PubChem CID14753018
Molecular FormulaC31H31N3O8S
Molecular Weight605.67 g/mol
Exact Mass605.18
IUPAC Namemethyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cn2ncc3ccc(NC(=O)OC4CCCC4)cc32)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N3O8S/c1-40-27-16-20(28(35)29(30(36)41-2)43(38,39)25-10-4-3-5-11-25)12-13-22(27)19-34-26-17-23(15-14-21(26)18-32-34)33-31(37)42-24-8-6-7-9-24/h3-5,10-18,24,29H,6-9,19H2,1-2H3,(H,33,37)
InChIKeyCDMNZNNPWJEINU-UHFFFAOYSA-N
XLogP4.78
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate with MolForge

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Related Compounds

3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid
CID 67745389
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
CID 14753015
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methoxy]phenyl]carbamate
CID 14763140
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
N-[1-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methyl]indazol-6-yl]-2-phenylbutanamide
CID 67859431
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
[1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate
CID 19793620
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 171381529
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate (CID 14753018) is methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate is COC(=O)C(C(=O)c1ccc(Cn2ncc3ccc(NC(=O)OC4CCCC4)cc32)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate?
The InChIKey is CDMNZNNPWJEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O8S/c1-40-27-16-20(28(35)29(30(36)41-2)43(38,39)25-10-4-3-5-11-25)12-13-22(27)19-34-26-17-23(15-14-21(26)18-32-34)33-31(37)42-24-8-6-7-9-24/h3-5,10-18,24,29H,6-9,19H2,1-2H3,(H,33,37).
What are the key properties of methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate?
methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate has a molecular weight of 605.67 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate is sourced from PubChem (CID 14753018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).