tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate

About tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 149088927) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate
PubChem CID	149088927
Molecular Formula	C32H31F2N5O4
Molecular Weight	587.63 g/mol
Exact Mass	587.23
IUPAC Name	tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCc2cc(/C=C/c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21
InChI	InChI=1S/C32H31F2N5O4/c1-31(2,3)43-30(42)38-13-11-22-14-20(7-9-27(22)38)4-5-21-6-8-26-25(15-21)24(10-12-36-26)29(41)37-18-28(40)39-19-32(33,34)16-23(39)17-35/h4-10,12,14-15,23H,11,13,16,18-19H2,1-3H3,(H,37,41)/b5-4+/t23-/m0/s1
InChIKey	QRUKATZLQMGAHI-OIUIXCLQSA-N
XLogP	5.19
TPSA	115.63 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate (CID 149088927) is tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(/C=C/c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21.

What is the InChIKey of tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is QRUKATZLQMGAHI-OIUIXCLQSA-N. The full InChI is InChI=1S/C32H31F2N5O4/c1-31(2,3)43-30(42)38-13-11-22-14-20(7-9-27(22)38)4-5-21-6-8-26-25(15-21)24(10-12-36-26)29(41)37-18-28(40)39-19-32(33,34)16-23(39)17-35/h4-10,12,14-15,23H,11,13,16,18-19H2,1-3H3,(H,37,41)/b5-4+/t23-/m0/s1.

What are the key properties of tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 587.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 149088927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).