[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate

C18H25FN4O5S — CID 139612486

IUPAC[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
SMILESCOc1[nH]c2ccc(F)cc2c1C(=O)OCN1CCN(CCNS(C)(=O)=O)CC1
InChIInChI=1S/C18H25FN4O5S/c1-27-17-16(14-11-13(19)3-4-15(14)21-17)18(24)28-12-23-9-7-22(8-10-23)6-5-20-29(2,25)26/h3-4,11,20-21H,5-10,12H2,1-2H3
InChIKeyFXKAVSJHASWMMD-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.60
Rot. Bonds8

About [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate

[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate (PubChem CID 139612486) has the molecular formula C18H25FN4O5S and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
PubChem CID139612486
Molecular FormulaC18H25FN4O5S
Molecular Weight428.49 g/mol
Exact Mass428.15
IUPAC Name[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
SMILESCOc1[nH]c2ccc(F)cc2c1C(=O)OCN1CCN(CCNS(C)(=O)=O)CC1
InChIInChI=1S/C18H25FN4O5S/c1-27-17-16(14-11-13(19)3-4-15(14)21-17)18(24)28-12-23-9-7-22(8-10-23)6-5-20-29(2,25)26/h3-4,11,20-21H,5-10,12H2,1-2H3
InChIKeyFXKAVSJHASWMMD-UHFFFAOYSA-N
XLogP0.60
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate with MolForge

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Related Compounds

[1-[2-[amino(hydroxy)methyl]-3-oxo-3-phenylmethoxypropyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
CID 57227298
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 162435522
6-fluoro-N-(4-morpholin-4-ylbutyl)-4-oxo-1H-quinoline-2-carboxamide;methanesulfonic acid
CID 163332628
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
CID 162435083
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940698
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 166940387
methyl 6-fluoro-2-oxo-4-(propylamino)-1H-quinoline-3-carboxylate
CID 53063032
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 8531448

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The IUPAC name of [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate (CID 139612486) is [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate.
What is the SMILES notation for [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The canonical SMILES for [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate is COc1[nH]c2ccc(F)cc2c1C(=O)OCN1CCN(CCNS(C)(=O)=O)CC1.
What is the InChIKey of [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
The InChIKey is FXKAVSJHASWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O5S/c1-27-17-16(14-11-13(19)3-4-15(14)21-17)18(24)28-12-23-9-7-22(8-10-23)6-5-20-29(2,25)26/h3-4,11,20-21H,5-10,12H2,1-2H3.
What are the key properties of [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate?
[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 139612486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).