methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate

C29H38N2O4 — CID 10412800

IUPACmethyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
SMILESCCCCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C
InChIInChI=1S/C29H38N2O4/c1-6-7-8-9-10-20(2)18-30-28(32)22-13-14-26-25(16-22)24(19-31(26)3)15-21-11-12-23(29(33)35-5)17-27(21)34-4/h11-14,16-17,19-20H,6-10,15,18H2,1-5H3,(H,30,32)
InChIKeyHCYCBAUIVZBFDK-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.90
Rot. Bonds12

About methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate (PubChem CID 10412800) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
PubChem CID10412800
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Namemethyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
SMILESCCCCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C
InChIInChI=1S/C29H38N2O4/c1-6-7-8-9-10-20(2)18-30-28(32)22-13-14-26-25(16-22)24(19-31(26)3)15-21-11-12-23(29(33)35-5)17-27(21)34-4/h11-14,16-17,19-20H,6-10,15,18H2,1-5H3,(H,30,32)
InChIKeyHCYCBAUIVZBFDK-UHFFFAOYSA-N
XLogP5.90
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate with MolForge

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Related Compounds

3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
CID 10435588
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
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(pentylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882561
methyl 3-methoxy-4-[[5-(3-methylbutylcarbamoyl)-1H-indol-3-yl]methyl]benzoate
CID 10364106
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
CID 19995010

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate (CID 10412800) is methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate is CCCCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C.
What is the InChIKey of methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate?
The InChIKey is HCYCBAUIVZBFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-6-7-8-9-10-20(2)18-30-28(32)22-13-14-26-25(16-22)24(19-31(26)3)15-21-11-12-23(29(33)35-5)17-27(21)34-4/h11-14,16-17,19-20H,6-10,15,18H2,1-5H3,(H,30,32).
What are the key properties of methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate has a molecular weight of 478.63 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate is sourced from PubChem (CID 10412800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).