tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate

C64H75F2N2O12P — CID 158124884

IUPACtert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate
SMILESC=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1cc(F)ccc1-c1[nH]c2cc(C(=O)OC(C)(C)C)ccc2c1C1CCCCC1.COC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C31H34FNO4.C27H30FNO3.C6H11O5P/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5;1-16(30)22-15-19(28)11-13-20(22)25-24(17-8-6-5-7-9-17)21-12-10-18(14-23(21)29-25)26(31)32-27(2,3)4;1-5(6(7)9-2)12(8,10-3)11-4/h11-16,19H,6-10,17H2,1-5H3;10-15,17,29H,5-9H2,1-4H3;1H2,2-4H3
InChIKeyFSAVNCKATXGEHI-UHFFFAOYSA-N
MW1133.28 g/mol
LogP15.75
Rot. Bonds11

About tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate

tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate (PubChem CID 158124884) has the molecular formula C64H75F2N2O12P and a molecular weight of 1133.28 g/mol. Its IUPAC name is tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate
PubChem CID158124884
Molecular FormulaC64H75F2N2O12P
Molecular Weight1133.28 g/mol
Exact Mass1132.50
IUPAC Nametert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate
SMILESC=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1cc(F)ccc1-c1[nH]c2cc(C(=O)OC(C)(C)C)ccc2c1C1CCCCC1.COC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C31H34FNO4.C27H30FNO3.C6H11O5P/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5;1-16(30)22-15-19(28)11-13-20(22)25-24(17-8-6-5-7-9-17)21-12-10-18(14-23(21)29-25)26(31)32-27(2,3)4;1-5(6(7)9-2)12(8,10-3)11-4/h11-16,19H,6-10,17H2,1-5H3;10-15,17,29H,5-9H2,1-4H3;1H2,2-4H3
InChIKeyFSAVNCKATXGEHI-UHFFFAOYSA-N
XLogP15.75
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.28
LogP ≤ 515.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-tert-butyl 6-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 58244773
10-tert-butyl 6-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 58244777
6-O-tert-butyl 10-O-methyl 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 89511899
10-O-methyl 6-O-(2-methylpropyl) 13-cyclohexyl-3-fluoro-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 89511902
ethyl 8-carbamoyl-5-[3-(7-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-carbazole-2-carboxylate
CID 141621983
ethyl 8-carbamoyl-5-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-carbazole-2-carboxylate
CID 141622115
[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427539
6-O-tert-butyl 10-O-methyl 3-fluoro-13-hexan-3-yl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 145564185
Ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170075658
(2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
CID 170959954
O6-benzyl O10-methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 16072691
methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 162172006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate?
The IUPAC name of tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate (CID 158124884) is tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate.
What is the SMILES notation for tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate?
The canonical SMILES for tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate is C=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1cc(F)ccc1-c1[nH]c2cc(C(=O)OC(C)(C)C)ccc2c1C1CCCCC1.COC(=O)C1=C(C)c2cc(F)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate?
The InChIKey is FSAVNCKATXGEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO4.C27H30FNO3.C6H11O5P/c1-18-24-16-21(32)12-14-22(24)28-27(19-9-7-6-8-10-19)23-13-11-20(29(34)37-31(2,3)4)15-26(23)33(28)17-25(18)30(35)36-5;1-16(30)22-15-19(28)11-13-20(22)25-24(17-8-6-5-7-9-17)21-12-10-18(14-23(21)29-25)26(31)32-27(2,3)4;1-5(6(7)9-2)12(8,10-3)11-4/h11-16,19H,6-10,17H2,1-5H3;10-15,17,29H,5-9H2,1-4H3;1H2,2-4H3.
What are the key properties of tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate?
tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate has a molecular weight of 1133.28 g/mol, XLogP of 15.75, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate is sourced from PubChem (CID 158124884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).