tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate

C21H20F2N2O2 — CID 172643204

IUPACtert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]cc(C(=C(F)F)c3ccccc3)c2c1
InChIInChI=1S/C21H20F2N2O2/c1-21(2,3)27-20(26)25-14-9-10-17-15(11-14)16(12-24-17)18(19(22)23)13-7-5-4-6-8-13/h4-12,24H,1-3H3,(H,25,26)
InChIKeyMTLNHPWTTRPMCI-UHFFFAOYSA-N
MW370.40 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate

tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate (PubChem CID 172643204) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate
PubChem CID172643204
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Nametert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]cc(C(=C(F)F)c3ccccc3)c2c1
InChIInChI=1S/C21H20F2N2O2/c1-21(2,3)27-20(26)25-14-9-10-17-15(11-14)16(12-24-17)18(19(22)23)13-7-5-4-6-8-13/h4-12,24H,1-3H3,(H,25,26)
InChIKeyMTLNHPWTTRPMCI-UHFFFAOYSA-N
XLogP6.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate (CID 172643204) is tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2[nH]cc(C(=C(F)F)c3ccccc3)c2c1.
What is the InChIKey of tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate?
The InChIKey is MTLNHPWTTRPMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-21(2,3)27-20(26)25-14-9-10-17-15(11-14)16(12-24-17)18(19(22)23)13-7-5-4-6-8-13/h4-12,24H,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate?
tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate has a molecular weight of 370.40 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,2-difluoro-1-phenylethenyl)-1H-indol-5-yl]carbamate is sourced from PubChem (CID 172643204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).