tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate

C29H31FN2O6 — CID 135034232

IUPACtert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate
SMILESCOc1cc(OC)c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)c(OC)c1
InChIInChI=1S/C29H31FN2O6/c1-28(2,3)38-27(34)31-29(25-23(36-5)15-20(35-4)16-24(25)37-6)21-14-19(30)12-13-22(21)32(26(29)33)17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3,(H,31,34)/t29-/m1/s1
InChIKeyRQYBQYSNPOCENM-GDLZYMKVSA-N
MW522.57 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate

tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate (PubChem CID 135034232) has the molecular formula C29H31FN2O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate
PubChem CID135034232
Molecular FormulaC29H31FN2O6
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Nametert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate
SMILESCOc1cc(OC)c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)c(OC)c1
InChIInChI=1S/C29H31FN2O6/c1-28(2,3)38-27(34)31-29(25-23(36-5)15-20(35-4)16-24(25)37-6)21-14-19(30)12-13-22(21)32(26(29)33)17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3,(H,31,34)/t29-/m1/s1
InChIKeyRQYBQYSNPOCENM-GDLZYMKVSA-N
XLogP5.17
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate (CID 135034232) is tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate is COc1cc(OC)c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate?
The InChIKey is RQYBQYSNPOCENM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31FN2O6/c1-28(2,3)38-27(34)31-29(25-23(36-5)15-20(35-4)16-24(25)37-6)21-14-19(30)12-13-22(21)32(26(29)33)17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3,(H,31,34)/t29-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate?
tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate has a molecular weight of 522.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-benzyl-5-fluoro-2-oxo-3-(2,4,6-trimethoxyphenyl)indol-3-yl]carbamate is sourced from PubChem (CID 135034232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).