methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate

C32H28FN3O6 — CID 118384360

IUPACmethyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12
InChIInChI=1S/C32H28FN3O6/c1-32(2,3)36-29(38)18-8-6-7-17(13-18)20-14-21-24(30(39)34-4)27(16-9-11-19(33)12-10-16)42-28(21)23-22(15-35-25(20)23)26(37)31(40)41-5/h6-15,35H,1-5H3,(H,34,39)(H,36,38)
InChIKeyGRBXMRWJWXFAPI-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.63
Rot. Bonds6

About methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate

methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate (PubChem CID 118384360) has the molecular formula C32H28FN3O6 and a molecular weight of 569.59 g/mol. Its IUPAC name is methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
PubChem CID118384360
Molecular FormulaC32H28FN3O6
Molecular Weight569.59 g/mol
Exact Mass569.20
IUPAC Namemethyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12
InChIInChI=1S/C32H28FN3O6/c1-32(2,3)36-29(38)18-8-6-7-17(13-18)20-14-21-24(30(39)34-4)27(16-9-11-19(33)12-10-16)42-28(21)23-22(15-35-25(20)23)26(37)31(40)41-5/h6-15,35H,1-5H3,(H,34,39)(H,36,38)
InChIKeyGRBXMRWJWXFAPI-UHFFFAOYSA-N
XLogP5.63
TPSA130.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-furyl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 507825
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide
CID 89435022
5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122503537
[4-methoxy-3-(4-methoxybenzoyl)-1H-indol-5-yl]-(4-methoxyphenyl)methanone
CID 155551268
[3-(2,4-dimethoxybenzoyl)-4-methoxy-1H-indol-5-yl]-(2,4-dimethoxyphenyl)methanone
CID 155523749
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid
CID 10127326
methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate
CID 10217020
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide
CID 20763772
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 21100606
N-(2-fluoroethyl)-4-(1H-indol-5-yloxy)-7-methoxyquinoline-6-carboxamide
CID 22936295
Methyl 2-(4-(benzyloxy)-6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 58303879
5-(1-benzofuran-2-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide
CID 58831969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate (CID 118384360) is methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12.
What is the InChIKey of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?
The InChIKey is GRBXMRWJWXFAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O6/c1-32(2,3)36-29(38)18-8-6-7-17(13-18)20-14-21-24(30(39)34-4)27(16-9-11-19(33)12-10-16)42-28(21)23-22(15-35-25(20)23)26(37)31(40)41-5/h6-15,35H,1-5H3,(H,34,39)(H,36,38).
What are the key properties of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?
methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate has a molecular weight of 569.59 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate is sourced from PubChem (CID 118384360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).