(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide

C27H29F2N3O5 — CID 160514481

IUPAC(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide
SMILESCC(=O)[C@@H]1CCC(=O)N1.CC1=Nc2c(cc(C(=O)N(C)C)cc2O[C@H]2CCOc3cc(F)cc(F)c32)C1
InChIInChI=1S/C21H20F2N2O3.C6H9NO2/c1-11-6-12-7-13(21(26)25(2)3)8-18(20(12)24-11)28-16-4-5-27-17-10-14(22)9-15(23)19(16)17;1-4(8)5-2-3-6(9)7-5/h7-10,16H,4-6H2,1-3H3;5H,2-3H2,1H3,(H,7,9)/t16-;5-/m00/s1
InChIKeyQTLVCLGJVJMQDX-RKOXYHGBSA-N
MW513.54 g/mol
LogP4.07
Rot. Bonds4

About (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide

(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide (PubChem CID 160514481) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide
PubChem CID160514481
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Name(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide
SMILESCC(=O)[C@@H]1CCC(=O)N1.CC1=Nc2c(cc(C(=O)N(C)C)cc2O[C@H]2CCOc3cc(F)cc(F)c32)C1
InChIInChI=1S/C21H20F2N2O3.C6H9NO2/c1-11-6-12-7-13(21(26)25(2)3)8-18(20(12)24-11)28-16-4-5-27-17-10-14(22)9-15(23)19(16)17;1-4(8)5-2-3-6(9)7-5/h7-10,16H,4-6H2,1-3H3;5H,2-3H2,1H3,(H,7,9)/t16-;5-/m00/s1
InChIKeyQTLVCLGJVJMQDX-RKOXYHGBSA-N
XLogP4.07
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide?
The IUPAC name of (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide (CID 160514481) is (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide.
What is the SMILES notation for (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide?
The canonical SMILES for (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide is CC(=O)[C@@H]1CCC(=O)N1.CC1=Nc2c(cc(C(=O)N(C)C)cc2O[C@H]2CCOc3cc(F)cc(F)c32)C1.
What is the InChIKey of (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide?
The InChIKey is QTLVCLGJVJMQDX-RKOXYHGBSA-N. The full InChI is InChI=1S/C21H20F2N2O3.C6H9NO2/c1-11-6-12-7-13(21(26)25(2)3)8-18(20(12)24-11)28-16-4-5-27-17-10-14(22)9-15(23)19(16)17;1-4(8)5-2-3-6(9)7-5/h7-10,16H,4-6H2,1-3H3;5H,2-3H2,1H3,(H,7,9)/t16-;5-/m00/s1.
What are the key properties of (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide?
(5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetylpyrrolidin-2-one;7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-indole-5-carboxamide is sourced from PubChem (CID 160514481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).