methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate

C31H30FN3O6 — CID 54525687

IUPACmethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(C(=O)Nc3ccc(F)cc3)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C31H30FN3O6/c1-39-28-16-20(29(36)40-2)8-7-19(28)15-21-18-35(30(37)33-23-11-9-22(32)10-12-23)27-14-13-24(17-26(21)27)34-31(38)41-25-5-3-4-6-25/h7-14,16-18,25H,3-6,15H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyYSYKINBKNWWERL-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.74
Rot. Bonds7

About methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate

methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 54525687) has the molecular formula C31H30FN3O6 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
PubChem CID54525687
Molecular FormulaC31H30FN3O6
Molecular Weight559.59 g/mol
Exact Mass559.21
IUPAC Namemethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(C(=O)Nc3ccc(F)cc3)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C31H30FN3O6/c1-39-28-16-20(29(36)40-2)8-7-19(28)15-21-18-35(30(37)33-23-11-9-22(32)10-12-23)27-14-13-24(17-26(21)27)34-31(38)41-25-5-3-4-6-25/h7-14,16-18,25H,3-6,15H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyYSYKINBKNWWERL-UHFFFAOYSA-N
XLogP6.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
cyclopentyl N-[3-[(2-methoxyphenyl)methyl]-1-propylindol-5-yl]carbamate
CID 141017547
methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate
CID 54561072
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 169447775
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 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate (CID 54525687) is methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cn(C(=O)Nc3ccc(F)cc3)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is YSYKINBKNWWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6/c1-39-28-16-20(29(36)40-2)8-7-19(28)15-21-18-35(30(37)33-23-11-9-22(32)10-12-23)27-14-13-24(17-26(21)27)34-31(38)41-25-5-3-4-6-25/h7-14,16-18,25H,3-6,15H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 559.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 54525687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).