tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate

C33H42N2O6 — CID 54525146

IUPACtert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(CC(=O)N(C)C3CCCC3)ccc12
InChIInChI=1S/C33H42N2O6/c1-33(2,3)41-32(38)23-12-13-25(29(19-23)39-5)21-35-20-24(14-16-31(37)40-6)27-15-11-22(17-28(27)35)18-30(36)34(4)26-9-7-8-10-26/h11-13,15,17,19-20,26H,7-10,14,16,18,21H2,1-6H3
InChIKeyYSPOJGMSFSBWOJ-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.70
Rot. Bonds10

About tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate

tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 54525146) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID54525146
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Nametert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(CC(=O)N(C)C3CCCC3)ccc12
InChIInChI=1S/C33H42N2O6/c1-33(2,3)41-32(38)23-12-13-25(29(19-23)39-5)21-35-20-24(14-16-31(37)40-6)27-15-11-22(17-28(27)35)18-30(36)34(4)26-9-7-8-10-26/h11-13,15,17,19-20,26H,7-10,14,16,18,21H2,1-6H3
InChIKeyYSPOJGMSFSBWOJ-UHFFFAOYSA-N
XLogP5.70
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate (CID 54525146) is tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate is COC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(CC(=O)N(C)C3CCCC3)ccc12.
What is the InChIKey of tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is YSPOJGMSFSBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-33(2,3)41-32(38)23-12-13-25(29(19-23)39-5)21-35-20-24(14-16-31(37)40-6)27-15-11-22(17-28(27)35)18-30(36)34(4)26-9-7-8-10-26/h11-13,15,17,19-20,26H,7-10,14,16,18,21H2,1-6H3.
What are the key properties of tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 562.71 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 54525146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).