methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate

C37H43FN4O8S — CID 67226426

IUPACmethyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1
InChIInChI=1S/C37H43FN4O8S/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43)
InChIKeyMNSQNKCDOCSVPJ-UHFFFAOYSA-N
MW722.84 g/mol
LogP6.71
Rot. Bonds15

About methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate

methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate (PubChem CID 67226426) has the molecular formula C37H43FN4O8S and a molecular weight of 722.84 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
PubChem CID67226426
Molecular FormulaC37H43FN4O8S
Molecular Weight722.84 g/mol
Exact Mass722.28
IUPAC Namemethyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1
InChIInChI=1S/C37H43FN4O8S/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43)
InChIKeyMNSQNKCDOCSVPJ-UHFFFAOYSA-N
XLogP6.71
TPSA150.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate (CID 67226426) is methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.
What is the InChIKey of methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate?
The InChIKey is MNSQNKCDOCSVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O8S/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43).
What are the key properties of methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate?
methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate has a molecular weight of 722.84 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate is sourced from PubChem (CID 67226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).