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

C29H36N2O5 — CID 23365903

IUPACmethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(CCC(C)C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C29H36N2O5/c1-19(2)13-14-31-18-22(15-20-9-10-21(28(32)35-4)16-27(20)34-3)25-17-23(11-12-26(25)31)30-29(33)36-24-7-5-6-8-24/h9-12,16-19,24H,5-8,13-15H2,1-4H3,(H,30,33)
InChIKeyXKDBWLXKEXMDIJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.56
Rot. Bonds9

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

methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 23365903) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
PubChem CID23365903
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namemethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(CCC(C)C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIInChI=1S/C29H36N2O5/c1-19(2)13-14-31-18-22(15-20-9-10-21(28(32)35-4)16-27(20)34-3)25-17-23(11-12-26(25)31)30-29(33)36-24-7-5-6-8-24/h9-12,16-19,24H,5-8,13-15H2,1-4H3,(H,30,33)
InChIKeyXKDBWLXKEXMDIJ-UHFFFAOYSA-N
XLogP6.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)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-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
CID 54525687
cyclopentyl N-[3-[(2-methoxyphenyl)methyl]-1-propylindol-5-yl]carbamate
CID 141017547
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563
cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 169447775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate (CID 23365903) is methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cn(CCC(C)C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is XKDBWLXKEXMDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19(2)13-14-31-18-22(15-20-9-10-21(28(32)35-4)16-27(20)34-3)25-17-23(11-12-26(25)31)30-29(33)36-24-7-5-6-8-24/h9-12,16-19,24H,5-8,13-15H2,1-4H3,(H,30,33).
What are the key properties of methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 492.62 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 23365903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).