{3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester

C30H31N3O6S — CID 44461163

IUPACcyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indol-5-yl]carbamate
SMILESCC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CNC4=C3C=C(C=C4)NC(=O)OC5CCCC5)OC
InChIInChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyFJVVJMGKCIJNGX-UHFFFAOYSA-N
MW561.60 g/mol
LogP5.60
Rot. Bonds9

About {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester

{3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester (PubChem CID 44461163) has the molecular formula C30H31N3O6S and a molecular weight of 561.60 g/mol. Its IUPAC name is cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Name{3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
PubChem CID44461163
Molecular FormulaC30H31N3O6S
Molecular Weight561.60 g/mol
Exact Mass561.19
IUPAC Namecyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indol-5-yl]carbamate
SMILESCC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CNC4=C3C=C(C=C4)NC(=O)OC5CCCC5)OC
InChIInChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyFJVVJMGKCIJNGX-UHFFFAOYSA-N
XLogP5.60
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity980

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Zafirlukast
CID 5717
Masilukast
CID 204056
{1-Diphenylcarbamoyl-3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
CID 9853580
LTD4 antagonist 1
CID 9986282
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate
CID 14626814
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)indol-5-yl]carbamate
CID 14626816
N-[3-(4-Benzenesulfonylaminocarbonyl-2-methoxy-benzyl)-1-methyl-1H-indol-5-yl]-2-cyclopentyl-acetamide
CID 14626819
4-[5-(2-Cyclopentyl-acetylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid
CID 14626842
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-acetamide
CID 14626857
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl}-acetamide
CID 14626858
N-{4-[5-(3-Cyclopentyl-ureido)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoyl}-2-methyl-benzenesulfonamide
CID 14626863
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
CID 14626867

Frequently Asked Questions

What is the IUPAC name of {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester?
The IUPAC name of {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester (CID 44461163) is cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indol-5-yl]carbamate.
What is the SMILES notation for {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester?
The canonical SMILES for {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester is CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CNC4=C3C=C(C=C4)NC(=O)OC5CCCC5)OC.
What is the InChIKey of {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester?
The InChIKey is FJVVJMGKCIJNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester?
{3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester has a molecular weight of 561.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for {3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester is sourced from PubChem (CID 44461163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).