methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate

C26H30N2O4 — CID 14882505

IUPACmethyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(CC(=O)NCC4CCCC4)cc32)c(OC)c1
InChIInChI=1S/C26H30N2O4/c1-31-24-15-21(26(30)32-2)9-10-22(24)17-28-12-11-20-8-7-19(13-23(20)28)14-25(29)27-16-18-5-3-4-6-18/h7-13,15,18H,3-6,14,16-17H2,1-2H3,(H,27,29)
InChIKeyDBQFGNBOEXBXEB-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.33
Rot. Bonds8

About methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 14882505) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID14882505
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(CC(=O)NCC4CCCC4)cc32)c(OC)c1
InChIInChI=1S/C26H30N2O4/c1-31-24-15-21(26(30)32-2)9-10-22(24)17-28-12-11-20-8-7-19(13-23(20)28)14-25(29)27-16-18-5-3-4-6-18/h7-13,15,18H,3-6,14,16-17H2,1-2H3,(H,27,29)
InChIKeyDBQFGNBOEXBXEB-UHFFFAOYSA-N
XLogP4.33
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
CID 14708686
diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate
CID 88666007
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
CID 15013778
methyl 1-ethylindole-6-carboxylate
CID 22467242
methyl 4-[2-(oxan-3-ylmethylamino)-2-oxoethyl]benzoate
CID 122151417
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
CID 125144263
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878
tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
CID 54525146
N-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate (CID 14882505) is methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cn2ccc3ccc(CC(=O)NCC4CCCC4)cc32)c(OC)c1.
What is the InChIKey of methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is DBQFGNBOEXBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-31-24-15-21(26(30)32-2)9-10-22(24)17-28-12-11-20-8-7-19(13-23(20)28)14-25(29)27-16-18-5-3-4-6-18/h7-13,15,18H,3-6,14,16-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate?
methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 434.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 14882505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).