tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate

C32H40N2O6 — CID 15013778

IUPACtert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12
InChIInChI=1S/C32H40N2O6/c1-32(2,3)40-31(37)23-10-11-25(28(17-23)38-4)20-34-19-24(13-15-29(35)39-5)26-14-12-22(16-27(26)34)30(36)33-18-21-8-6-7-9-21/h10-12,14,16-17,19,21H,6-9,13,15,18,20H2,1-5H3,(H,33,36)
InChIKeySKZXHXIGIYJOIK-UHFFFAOYSA-N
MW548.68 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate

tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 15013778) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID15013778
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Nametert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12
InChIInChI=1S/C32H40N2O6/c1-32(2,3)40-31(37)23-10-11-25(28(17-23)38-4)20-34-19-24(13-15-29(35)39-5)26-14-12-22(16-27(26)34)30(36)33-18-21-8-6-7-9-21/h10-12,14,16-17,19,21H,6-9,13,15,18,20H2,1-5H3,(H,33,36)
InChIKeySKZXHXIGIYJOIK-UHFFFAOYSA-N
XLogP5.68
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

tert-butyl 4-[[6-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
CID 54525146
N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide
CID 15013744
methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882505
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
CID 10095304
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
4-amino-N-(2-cyclohexylethyl)-3-methoxybenzamide
CID 104782492
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate (CID 15013778) is tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate is COC(=O)CCc1cn(Cc2ccc(C(=O)OC(C)(C)C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc12.
What is the InChIKey of tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is SKZXHXIGIYJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-32(2,3)40-31(37)23-10-11-25(28(17-23)38-4)20-34-19-24(13-15-29(35)39-5)26-14-12-22(16-27(26)34)30(36)33-18-21-8-6-7-9-21/h10-12,14,16-17,19,21H,6-9,13,15,18,20H2,1-5H3,(H,33,36).
What are the key properties of tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate?
tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 548.68 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 15013778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).