methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate

C30H30FN3O5 — CID 135267621

IUPACmethyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate
SMILESCNC(=O)c1c(C2=CCC(F)CC2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C(=O)OC)c1)c1[nH]ccc12
InChIInChI=1S/C30H30FN3O5/c1-30(2,29(37)38-4)34-27(35)18-7-5-6-17(14-18)21-15-22-23(28(36)32-3)25(16-8-10-19(31)11-9-16)39-26(22)20-12-13-33-24(20)21/h5-8,12-15,19,33H,9-11H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyXGQJZDDRWRBKMO-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.53
Rot. Bonds6

About methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate

methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate (PubChem CID 135267621) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate
PubChem CID135267621
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Namemethyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate
SMILESCNC(=O)c1c(C2=CCC(F)CC2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C(=O)OC)c1)c1[nH]ccc12
InChIInChI=1S/C30H30FN3O5/c1-30(2,29(37)38-4)34-27(35)18-7-5-6-17(14-18)21-15-22-23(28(36)32-3)25(16-8-10-19(31)11-9-16)39-26(22)20-12-13-33-24(20)21/h5-8,12-15,19,33H,9-11H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyXGQJZDDRWRBKMO-UHFFFAOYSA-N
XLogP5.53
TPSA113.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
CID 118384359
5-[3-(2,2-difluoropropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6H-furo[2,3-e]indole-3-carboxamide
CID 144928413
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6,9-dihydrofuro[2,3-f]quinoline-3-carboxamide
CID 135267893
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-7,8-dihydro-6H-furo[2,3-e]indole-3-carboxamide
CID 135267584
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
CID 144928435
methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
CID 135267603
5-[3-[4-(4-chlorophenyl)-4-methylpentanoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide;5-[3-[4-(4-chlorophenyl)-4-methylpentanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide;5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]-ethylcarbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide;methane
CID 158834437
6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 143956932
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide
CID 118398795
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-methylsulfanylfuro[2,3-e]indole-3-carboxamide;ethane;2-(4-fluorophenyl)-N-methyl-6-methylsulfanyl-5-propan-2-yloxyfuro[2,3-e]indole-3-carboxamide
CID 144928419
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide
CID 118390575

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate (CID 135267621) is methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate is CNC(=O)c1c(C2=CCC(F)CC2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C(=O)OC)c1)c1[nH]ccc12.
What is the InChIKey of methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate?
The InChIKey is XGQJZDDRWRBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-30(2,29(37)38-4)34-27(35)18-7-5-6-17(14-18)21-15-22-23(28(36)32-3)25(16-8-10-19(31)11-9-16)39-26(22)20-12-13-33-24(20)21/h5-8,12-15,19,33H,9-11H2,1-4H3,(H,32,36)(H,34,35).
What are the key properties of methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate?
methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate has a molecular weight of 531.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(4-fluorocyclohexen-1-yl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 135267621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).