ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate

C35H40FN3O7S — CID 164675187

IUPACethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)NCC3(O)CC(CNC(=O)OCc4ccccc4)C3)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C35H40FN3O7S/c1-4-45-33(40)32-30(25-13-14-26(29(36)15-25)20-47(3,43)44)28-12-8-11-27(31(28)39-32)22(2)38-21-35(42)16-24(17-35)18-37-34(41)46-19-23-9-6-5-7-10-23/h5-15,22,24,38-39,42H,4,16-21H2,1-3H3,(H,37,41)/t22-,24?,35?/m0/s1
InChIKeyIQOOUKMRQZDXJM-XRSOUVOYSA-N
MW665.78 g/mol
LogP5.41
Rot. Bonds13

About ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate

ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate (PubChem CID 164675187) has the molecular formula C35H40FN3O7S and a molecular weight of 665.78 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate
PubChem CID164675187
Molecular FormulaC35H40FN3O7S
Molecular Weight665.78 g/mol
Exact Mass665.26
IUPAC Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)NCC3(O)CC(CNC(=O)OCc4ccccc4)C3)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C35H40FN3O7S/c1-4-45-33(40)32-30(25-13-14-26(29(36)15-25)20-47(3,43)44)28-12-8-11-27(31(28)39-32)22(2)38-21-35(42)16-24(17-35)18-37-34(41)46-19-23-9-6-5-7-10-23/h5-15,22,24,38-39,42H,4,16-21H2,1-3H3,(H,37,41)/t22-,24?,35?/m0/s1
InChIKeyIQOOUKMRQZDXJM-XRSOUVOYSA-N
XLogP5.41
TPSA146.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate (CID 164675187) is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c([C@H](C)NCC3(O)CC(CNC(=O)OCc4ccccc4)C3)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate?
The InChIKey is IQOOUKMRQZDXJM-XRSOUVOYSA-N. The full InChI is InChI=1S/C35H40FN3O7S/c1-4-45-33(40)32-30(25-13-14-26(29(36)15-25)20-47(3,43)44)28-12-8-11-27(31(28)39-32)22(2)38-21-35(42)16-24(17-35)18-37-34(41)46-19-23-9-6-5-7-10-23/h5-15,22,24,38-39,42H,4,16-21H2,1-3H3,(H,37,41)/t22-,24?,35?/m0/s1.
What are the key properties of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate?
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate has a molecular weight of 665.78 g/mol, XLogP of 5.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 164675187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).