(10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one

About (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one

(10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one (PubChem CID 142233837) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one.

Molecular Properties

Compound Name	(10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
PubChem CID	142233837
Molecular Formula	C25H27FN4O2
Molecular Weight	434.52 g/mol
Exact Mass	434.21
IUPAC Name	(10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
SMILES	Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N1CCC[C@H]1C(N1CCCC1)C2
InChI	InChI=1S/C25H27FN4O2/c1-14-19(12-17-16-11-15(26)6-7-18(16)28-24(17)31)27-20-13-22(29-8-2-3-9-29)21-5-4-10-30(21)25(32)23(14)20/h6-7,11-12,21-22,27H,2-5,8-10,13H2,1H3,(H,28,31)/b17-12-/t21-,22?/m0/s1
InChIKey	GYBHVGBMRSFZRX-UNPVBSTMSA-N
XLogP	3.58
TPSA	68.44 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?

The IUPAC name of (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one (CID 142233837) is (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one.

What is the SMILES notation for (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?

The canonical SMILES for (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one is Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N1CCC[C@H]1C(N1CCCC1)C2.

What is the InChIKey of (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?

The InChIKey is GYBHVGBMRSFZRX-UNPVBSTMSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-14-19(12-17-16-11-15(26)6-7-18(16)28-24(17)31)27-20-13-22(29-8-2-3-9-29)21-5-4-10-30(21)25(32)23(14)20/h6-7,11-12,21-22,27H,2-5,8-10,13H2,1H3,(H,28,31)/b17-12-/t21-,22?/m0/s1.

What are the key properties of (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?

(10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one has a molecular weight of 434.52 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-9-pyrrolidin-1-yl-1,6-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one is sourced from PubChem (CID 142233837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).