tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate

C27H31F2N3O4 — CID 156827778

IUPACtert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2cc3cc(C)ccc3n2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
InChIInChI=1S/C27H31F2N3O4/c1-16-6-7-22-17(10-16)13-23(24-20(28)11-18(12-21(24)29)25(33)30-5)32(22)15-19-14-31(8-9-35-19)26(34)36-27(2,3)4/h6-7,10-13,19H,8-9,14-15H2,1-5H3,(H,30,33)/t19-/m1/s1
InChIKeyIDWJQMQQCXQPOB-LJQANCHMSA-N
MW499.56 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 156827778) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID156827778
Molecular FormulaC27H31F2N3O4
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Nametert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2cc3cc(C)ccc3n2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
InChIInChI=1S/C27H31F2N3O4/c1-16-6-7-22-17(10-16)13-23(24-20(28)11-18(12-21(24)29)25(33)30-5)32(22)15-19-14-31(8-9-35-19)26(34)36-27(2,3)4/h6-7,10-13,19H,8-9,14-15H2,1-5H3,(H,30,33)/t19-/m1/s1
InChIKeyIDWJQMQQCXQPOB-LJQANCHMSA-N
XLogP4.89
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate (CID 156827778) is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate is CNC(=O)c1cc(F)c(-c2cc3cc(C)ccc3n2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is IDWJQMQQCXQPOB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-16-6-7-22-17(10-16)13-23(24-20(28)11-18(12-21(24)29)25(33)30-5)32(22)15-19-14-31(8-9-35-19)26(34)36-27(2,3)4/h6-7,10-13,19H,8-9,14-15H2,1-5H3,(H,30,33)/t19-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 156827778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).